(9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid

C31H56O4 — CID 138205518

IUPAC(9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid
SMILESCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H56O4/c1-3-5-7-9-11-12-13-14-16-18-24-28-31(34)35-29(25-21-17-15-10-8-6-4-2)26-22-19-20-23-27-30(32)33/h10,15,21,25,29H,3-9,11-14,16-20,22-24,26-28H2,1-2H3,(H,32,33)/b15-10-,25-21-
InChIKeyLSMXNPWNESCOLE-MJXYRLKUSA-N
MW492.79 g/mol
LogP9.72
Rot. Bonds26

About (9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid

(9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid (PubChem CID 138205518) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is (9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid
PubChem CID138205518
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Name(9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid
SMILESCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H56O4/c1-3-5-7-9-11-12-13-14-16-18-24-28-31(34)35-29(25-21-17-15-10-8-6-4-2)26-22-19-20-23-27-30(32)33/h10,15,21,25,29H,3-9,11-14,16-20,22-24,26-28H2,1-2H3,(H,32,33)/b15-10-,25-21-
InChIKeyLSMXNPWNESCOLE-MJXYRLKUSA-N
XLogP9.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid
CID 138187454
(9Z,12Z)-8-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid
CID 138195780
(9Z,12Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxyheptadeca-9,12-dienoic acid
CID 138186889
(9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid
CID 138297451
(11Z,14Z)-10-octadecanoyloxyhenicosa-11,14-dienoic acid
CID 138161589
(11Z,14Z)-10-icosanoyloxyhenicosa-11,14-dienoic acid
CID 138170393
(9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid
CID 138202238
(9Z,12Z)-8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid
CID 138201815
(11Z,14Z)-10-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid
CID 138132427
(11Z,14Z)-10-[(Z)-octadec-9-enoyl]oxyicosa-11,14-dienoic acid
CID 138183743
(9Z,12Z)-8-tetracosanoyloxynonadeca-9,12-dienoic acid
CID 138227025
(9Z,12Z)-8-tetradecanoyloxynonadeca-9,12-dienoic acid
CID 138226785

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid (CID 138205518) is (9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid is CCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid?
The InChIKey is LSMXNPWNESCOLE-MJXYRLKUSA-N. The full InChI is InChI=1S/C31H56O4/c1-3-5-7-9-11-12-13-14-16-18-24-28-31(34)35-29(25-21-17-15-10-8-6-4-2)26-22-19-20-23-27-30(32)33/h10,15,21,25,29H,3-9,11-14,16-20,22-24,26-28H2,1-2H3,(H,32,33)/b15-10-,25-21-.
What are the key properties of (9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid?
(9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid has a molecular weight of 492.79 g/mol, XLogP of 9.72, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid is sourced from PubChem (CID 138205518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).