(9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid

C38H68O4 — CID 138276891

IUPAC(9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid
SMILESCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31-35-38(41)42-36(32-28-24-10-8-6-4-2)33-29-26-27-30-34-37(39)40/h8,10,14-15,28,32,36H,3-7,9,11-13,16-27,29-31,33-35H2,1-2H3,(H,39,40)/b10-8-,15-14-,32-28-
InChIKeyUZJZGYAVNNXJJF-SBDGWUMHSA-N
MW588.96 g/mol
LogP12.22
Rot. Bonds32

About (9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid

(9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid (PubChem CID 138276891) has the molecular formula C38H68O4 and a molecular weight of 588.96 g/mol. Its IUPAC name is (9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid
PubChem CID138276891
Molecular FormulaC38H68O4
Molecular Weight588.96 g/mol
Exact Mass588.51
IUPAC Name(9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid
SMILESCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31-35-38(41)42-36(32-28-24-10-8-6-4-2)33-29-26-27-30-34-37(39)40/h8,10,14-15,28,32,36H,3-7,9,11-13,16-27,29-31,33-35H2,1-2H3,(H,39,40)/b10-8-,15-14-,32-28-
InChIKeyUZJZGYAVNNXJJF-SBDGWUMHSA-N
XLogP12.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 512.22
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)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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
(9Z,12Z)-8-[(Z)-tridec-9-enoyl]oxyoctadeca-9,12-dienoic acid
CID 138292567
(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)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid (CID 138276891) is (9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid is CCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid?
The InChIKey is UZJZGYAVNNXJJF-SBDGWUMHSA-N. The full InChI is InChI=1S/C38H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-31-35-38(41)42-36(32-28-24-10-8-6-4-2)33-29-26-27-30-34-37(39)40/h8,10,14-15,28,32,36H,3-7,9,11-13,16-27,29-31,33-35H2,1-2H3,(H,39,40)/b10-8-,15-14-,32-28-.
What are the key properties of (9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid?
(9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid has a molecular weight of 588.96 g/mol, XLogP of 12.22, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-8-[(Z)-docos-13-enoyl]oxyhexadeca-9,12-dienoic acid is sourced from PubChem (CID 138276891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).