68852300
  -OEChem-04192419462D

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    2.5369    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68852300

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
22

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJzKGMRqCeiClwBUIuAeI6OyOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-hexyl-3-hydroxy-phenyl) (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-9-octadecenoic acid (4-hexyl-3-hydroxyphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-hexyl-3-hydroxyphenyl) (<I>Z</I>)-octadec-9-enoate

> <PUBCHEM_IUPAC_NAME>
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-hexyl-3-oxidanyl-phenyl) (Z)-octadec-9-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-9-enoic acid (4-hexyl-3-hydroxy-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(32)33-28-25-24-27(29(31)26-28)22-20-8-6-4-2/h13-14,24-26,31H,3-12,15-23H2,1-2H3/b14-13-

> <PUBCHEM_IUPAC_INCHIKEY>
GEINVXJXPISLSC-YPKPFQOOSA-N

> <PUBCHEM_XLOGP3_AA>
11.8

> <PUBCHEM_EXACT_MASS>
458.37599545

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O3

> <PUBCHEM_MOLECULAR_WEIGHT>
458.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OC1=CC(=C(C=C1)CCCCCC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC(=C(C=C1)CCCCCC)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.37599545

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  8
24  29  8
28  32  8
29  33  8
30  32  8
30  33  8

$$$$