19892555
  -OEChem-10061501122D

 50 50  0     0  0  0  0  0  0999 V2000
    7.0000    0.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    2.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -3.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800    2.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923    1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    1.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    1.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.1114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6077    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174    1.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    1.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    3.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6200    2.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    3.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0369    3.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    3.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    3.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    3.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    3.7640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631    2.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -0.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -0.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -1.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030   -1.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4631   -3.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 50  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 33  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19892555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
292

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyDoAABgCIAihSgAICAAAgIAAIiAFGCIgYJjKCNR6icAAkwBEMuAeI6KyOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxyphenyl)-2,2-diisopentyloxy-acetaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxyphenyl)-2,2-bis(3-methylbutoxy)acetaldehyde

> <PUBCHEM_IUPAC_NAME>
2-(4-hydroxyphenyl)-2,2-bis(3-methylbutoxy)acetaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-2,2-bis(3-methylbutoxy)ethanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-hydroxyphenyl)-2,2-diisoamoxy-acetaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O4/c1-14(2)9-11-21-18(13-19,22-12-10-15(3)4)16-5-7-17(20)8-6-16/h5-8,13-15,20H,9-12H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
GSUITTNLJNGKAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
308.198759

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
308.41252

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCOC(C=O)(C1=CC=C(C=C1)O)OCCC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCOC(C=O)(C1=CC=C(C=C1)O)OCCC(C)C

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.198759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  18  8
12  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$
