90887773
  -OEChem-10241503072D

 80 79  0     1  0  0  0  0  0999 V2000
   10.6603    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0526    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9186    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7846    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.1244    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6506    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7880   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8626    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3239   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1210   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4511    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6540    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3171   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1831    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3406   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1876   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9606    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9292    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  1  0  0  0  0
  3 79  1  0  0  0  0
  4 28  1  0  0  0  0
  4 80  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 18  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 17  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 19  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 20  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 21  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 22  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 23  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 25  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 27  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 29  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 67  1  0  0  0  0
 25 30  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90887773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
24

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSwgAMCCAAABgAIAACQCAAAAAAAAAAAAAEAAAAREBIAAAACQAAFAAAHAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-decoxy-1,3-dihydroxy-propyl) dodecanoate

> <PUBCHEM_IUPAC_CAS_NAME>
dodecanoic acid (2-decoxy-1,3-dihydroxypropyl) ester

> <PUBCHEM_IUPAC_NAME>
(2-decoxy-1,3-dihydroxypropyl) dodecanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-decoxy-1,3-bis(oxidanyl)propyl] dodecanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
lauric acid (2-decoxy-1,3-dihydroxy-propyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H50O5/c1-3-5-7-9-11-13-14-16-18-20-24(27)30-25(28)23(22-26)29-21-19-17-15-12-10-8-6-4-2/h23,25-26,28H,3-22H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CVRUXXHYWYFLPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.5

> <PUBCHEM_EXACT_MASS>
430.365825

> <PUBCHEM_MOLECULAR_FORMULA>
C25H50O5

> <PUBCHEM_MOLECULAR_WEIGHT>
430.6615

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCC(=O)OC(C(CO)OCCCCCCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCC(=O)OC(C(CO)OCCCCCCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.365825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
24  28  3
26  3  3

$$$$
