(11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid

C36H62O4 — CID 138126747

IUPAC(11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\C/C=C\CCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C36H62O4/c1-3-5-7-9-11-13-14-15-16-17-19-25-29-33-36(39)40-34(30-26-22-18-12-10-8-6-4-2)31-27-23-20-21-24-28-32-35(37)38/h7,9,12-14,18,26,30,34H,3-6,8,10-11,15-17,19-25,27-29,31-33H2,1-2H3,(H,37,38)/b9-7-,14-13-,18-12-,30-26-
InChIKeyBIBCZVHYMGWLDN-CJYQGYNQSA-N
MW558.89 g/mol
LogP11.22
Rot. Bonds29

About (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid

(11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid (PubChem CID 138126747) has the molecular formula C36H62O4 and a molecular weight of 558.89 g/mol. Its IUPAC name is (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid.

Molecular Properties

Compound Name(11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid
PubChem CID138126747
Molecular FormulaC36H62O4
Molecular Weight558.89 g/mol
Exact Mass558.46
IUPAC Name(11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\C/C=C\CCCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C36H62O4/c1-3-5-7-9-11-13-14-15-16-17-19-25-29-33-36(39)40-34(30-26-22-18-12-10-8-6-4-2)31-27-23-20-21-24-28-32-35(37)38/h7,9,12-14,18,26,30,34H,3-6,8,10-11,15-17,19-25,27-29,31-33H2,1-2H3,(H,37,38)/b9-7-,14-13-,18-12-,30-26-
InChIKeyBIBCZVHYMGWLDN-CJYQGYNQSA-N
XLogP11.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 511.22
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 (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-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
(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 (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid?
The IUPAC name of (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid (CID 138126747) is (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid.
What is the SMILES notation for (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid?
The canonical SMILES for (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\C/C=C\CCCCC)CCCCCCCCC(=O)O.
What is the InChIKey of (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid?
The InChIKey is BIBCZVHYMGWLDN-CJYQGYNQSA-N. The full InChI is InChI=1S/C36H62O4/c1-3-5-7-9-11-13-14-15-16-17-19-25-29-33-36(39)40-34(30-26-22-18-12-10-8-6-4-2)31-27-23-20-21-24-28-32-35(37)38/h7,9,12-14,18,26,30,34H,3-6,8,10-11,15-17,19-25,27-29,31-33H2,1-2H3,(H,37,38)/b9-7-,14-13-,18-12-,30-26-.
What are the key properties of (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid?
(11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid has a molecular weight of 558.89 g/mol, XLogP of 11.22, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z,14Z)-10-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyicosa-11,14-dienoic acid is sourced from PubChem (CID 138126747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).