(9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid

C31H54O4 — CID 138292567

IUPAC(9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid
SMILESCCC/C=C\CCCCCCCC(=O)OC(/C=C\C/C=C\CCCCC)CCCCCCC(=O)O
InChIInChI=1S/C31H54O4/c1-3-5-7-9-11-13-14-16-18-24-28-31(34)35-29(26-22-19-20-23-27-30(32)33)25-21-17-15-12-10-8-6-4-2/h7,9,12,15,21,25,29H,3-6,8,10-11,13-14,16-20,22-24,26-28H2,1-2H3,(H,32,33)/b9-7-,15-12-,25-21-
InChIKeyWWKJCXDFAMHNTE-QDRNLRBNSA-N
MW490.77 g/mol
LogP9.49
Rot. Bonds25

About (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid

(9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid (PubChem CID 138292567) has the molecular formula C31H54O4 and a molecular weight of 490.77 g/mol. Its IUPAC name is (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid
PubChem CID138292567
Molecular FormulaC31H54O4
Molecular Weight490.77 g/mol
Exact Mass490.40
IUPAC Name(9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid
SMILESCCC/C=C\CCCCCCCC(=O)OC(/C=C\C/C=C\CCCCC)CCCCCCC(=O)O
InChIInChI=1S/C31H54O4/c1-3-5-7-9-11-13-14-16-18-24-28-31(34)35-29(26-22-19-20-23-27-30(32)33)25-21-17-15-12-10-8-6-4-2/h7,9,12,15,21,25,29H,3-6,8,10-11,13-14,16-20,22-24,26-28H2,1-2H3,(H,32,33)/b9-7-,15-12-,25-21-
InChIKeyWWKJCXDFAMHNTE-QDRNLRBNSA-N
XLogP9.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.77
LogP ≤ 59.49
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'}

Analyze (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid with MolForge

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Related Compounds

(9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid
CID 138276891
(9Z,12Z)-8-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexadeca-9,12-dienoic acid
CID 138185153
(11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid
CID 138126747
(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid
CID 138250409
(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid
CID 138262314
(9Z,12Z)-8-heptanoyloxynonadeca-9,12-dienoic acid
CID 138202238
(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-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoic acid
CID 138201815
(9Z,12Z)-8-tetradecanoyloxynonadeca-9,12-dienoic acid
CID 138226785
(11Z,14Z)-10-[(Z)-tetracos-13-enoyl]oxyicosa-11,14-dienoic acid
CID 138311912

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid (CID 138292567) is (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid is CCC/C=C\CCCCCCCC(=O)OC(/C=C\C/C=C\CCCCC)CCCCCCC(=O)O.
What is the InChIKey of (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid?
The InChIKey is WWKJCXDFAMHNTE-QDRNLRBNSA-N. The full InChI is InChI=1S/C31H54O4/c1-3-5-7-9-11-13-14-16-18-24-28-31(34)35-29(26-22-19-20-23-27-30(32)33)25-21-17-15-12-10-8-6-4-2/h7,9,12,15,21,25,29H,3-6,8,10-11,13-14,16-20,22-24,26-28H2,1-2H3,(H,32,33)/b9-7-,15-12-,25-21-.
What are the key properties of (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid?
(9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid has a molecular weight of 490.77 g/mol, XLogP of 9.49, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid is sourced from PubChem (CID 138292567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).