1549109
  DSViewer          3D                             0

 42 41  0  0  0  0  0  0  0  0999 V2000
    0.0709   -3.2612   -0.0008 O   0  0  0  0  0  0  0  0  0  1
    8.6041   -0.1864    0.0003 C   0  0  0  0  0  0  0  0  0  2
    5.9788   -1.5262    0.0012 C   0  0  0  0  0  0  0  0  0  3
    8.4684   -1.6954    0.0007 C   0  0  0  0  0  0  0  0  0  4
    4.8410   -2.5730    0.0015 C   0  0  0  0  0  0  0  0  0  5
   10.1088    0.1770   -0.0003 C   0  0  0  0  0  0  0  0  0  6
    7.2739   -2.2894    0.0012 C   0  0  0  0  0  0  0  0  0  7
    3.4736   -1.9412    0.0010 C   0  0  0  0  0  0  0  0  0  8
    9.7008   -2.5602    0.0006 C   0  0  0  0  0  0  0  0  0  9
   10.3132    1.6649   -0.0005 C   0  0  0  0  0  0  0  0  0 10
   11.5505    2.1656   -0.0009 C   0  0  0  0  0  0  0  0  0 11
    3.3139   -0.4427    0.0007 C   0  0  0  0  0  0  0  0  0 12
    2.4015   -2.7388    0.0007 C   0  0  0  0  0  0  0  0  0 13
    1.0077   -2.1785    0.0001 C   0  0  0  0  0  0  0  0  0 14
   11.7572    3.6518   -0.0010 C   0  0  0  0  0  0  0  0  0 15
   12.7452    1.2467   -0.0012 C   0  0  0  0  0  0  0  0  0 16
    8.1275    0.2243   -0.8898 H   0  0  0  0  0  0  0  0  0 17
    8.1281    0.2247    0.8905 H   0  0  0  0  0  0  0  0  0 18
    5.9124   -0.9008   -0.8890 H   0  0  0  0  0  0  0  0  0 19
    5.9126   -0.9006    0.8913 H   0  0  0  0  0  0  0  0  0 20
    4.9386   -3.1948   -0.8884 H   0  0  0  0  0  0  0  0  0 21
    4.9383   -3.1941    0.8919 H   0  0  0  0  0  0  0  0  0 22
   10.5757   -0.2448    0.8897 H   0  0  0  0  0  0  0  0  0 23
   10.5751   -0.2449   -0.8906 H   0  0  0  0  0  0  0  0  0 24
    7.2353   -3.3787    0.0015 H   0  0  0  0  0  0  0  0  0 25
    9.4085   -3.6102    0.0009 H   0  0  0  0  0  0  0  0  0 26
   10.2940   -2.3484    0.8903 H   0  0  0  0  0  0  0  0  0 27
   10.2935   -2.3489   -0.8895 H   0  0  0  0  0  0  0  0  0 28
    9.4530    2.3344   -0.0003 H   0  0  0  0  0  0  0  0  0 29
    2.2537   -0.1898    0.0004 H   0  0  0  0  0  0  0  0  0 30
    3.7864   -0.0267   -0.8891 H   0  0  0  0  0  0  0  0  0 31
    3.7860   -0.0263    0.8906 H   0  0  0  0  0  0  0  0  0 32
    2.5413   -3.8197    0.0009 H   0  0  0  0  0  0  0  0  0 33
    0.8601   -1.5668   -0.8900 H   0  0  0  0  0  0  0  0  0 34
    0.8591   -1.5674    0.8903 H   0  0  0  0  0  0  0  0  0 35
   12.8249    3.8707   -0.0014 H   0  0  0  0  0  0  0  0  0 36
   11.2987    4.0830    0.8890 H   0  0  0  0  0  0  0  0  0 37
   11.2982    4.0829   -0.8908 H   0  0  0  0  0  0  0  0  0 38
   13.6600    1.8393   -0.0015 H   0  0  0  0  0  0  0  0  0 39
   12.7201    0.6176   -0.8910 H   0  0  0  0  0  0  0  0  0 40
   12.7207    0.6177    0.8887 H   0  0  0  0  0  0  0  0  0 41
   -0.8511   -2.9029   -0.0014 H   0  0  0  0  0  0  0  0  0 42
  1 14  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  6  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  7  2  0  0  0
  4  9  1  0  0  0
  5  8  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6 10  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7 25  1  0  0  0
  8 12  1  0  0  0
  8 13  2  0  0  0
  9 26  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 15  1  0  0  0
 11 16  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
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 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1549109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAEAAAgAAIEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,6Z)-3,7,11-trimethyl-1-dodeca-2,6,10-trienol

> <PUBCHEM_IUPAC_NAME>
(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+

> <PUBCHEM_IUPAC_INCHIKEY>
CRDAMVZIKSXKFV-GNESMGCMSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCCC(=CCO)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C\CC/C(=C/CO)/C)/C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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

$$$$
