(9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid

C35H62O4 — CID 138297451

IUPAC(9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid
SMILESCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C35H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-28-32-35(38)39-33(29-25-21-19-10-8-6-4-2)30-26-23-24-27-31-34(36)37/h10,14-15,19,25,29,33H,3-9,11-13,16-18,20-24,26-28,30-32H2,1-2H3,(H,36,37)/b15-14-,19-10-,29-25-
InChIKeyXLHCUFDKUDAWSU-YTCJFPOOSA-N
MW546.88 g/mol
LogP11.05
Rot. Bonds29

About (9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid

(9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid (PubChem CID 138297451) has the molecular formula C35H62O4 and a molecular weight of 546.88 g/mol. Its IUPAC name is (9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid
PubChem CID138297451
Molecular FormulaC35H62O4
Molecular Weight546.88 g/mol
Exact Mass546.46
IUPAC Name(9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid
SMILESCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C35H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-28-32-35(38)39-33(29-25-21-19-10-8-6-4-2)30-26-23-24-27-31-34(36)37/h10,14-15,19,25,29,33H,3-9,11-13,16-18,20-24,26-28,30-32H2,1-2H3,(H,36,37)/b15-14-,19-10-,29-25-
InChIKeyXLHCUFDKUDAWSU-YTCJFPOOSA-N
XLogP11.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 511.05
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-[(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-heptanoyloxynonadeca-9,12-dienoic acid
CID 138202238
(9Z,12Z)-8-tetradecanoyloxyheptadeca-9,12-dienoic acid
CID 138205518
(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-tetracosanoyloxyheptadeca-9,12-dienoic acid
CID 138187454
(9Z,12Z)-8-tetradecanoyloxynonadeca-9,12-dienoic acid
CID 138226785
(11Z,14Z)-10-[(Z)-tetracos-13-enoyl]oxyicosa-11,14-dienoic acid
CID 138311912
(10Z,13Z,16Z)-9-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxydocosa-10,13,16-trienoic acid
CID 138117892

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid (CID 138297451) is (9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid is CCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid?
The InChIKey is XLHCUFDKUDAWSU-YTCJFPOOSA-N. The full InChI is InChI=1S/C35H62O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-28-32-35(38)39-33(29-25-21-19-10-8-6-4-2)30-26-23-24-27-31-34(36)37/h10,14-15,19,25,29,33H,3-9,11-13,16-18,20-24,26-28,30-32H2,1-2H3,(H,36,37)/b15-14-,19-10-,29-25-.
What are the key properties of (9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid?
(9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid has a molecular weight of 546.88 g/mol, XLogP of 11.05, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-8-[(Z)-octadec-9-enoyl]oxyheptadeca-9,12-dienoic acid is sourced from PubChem (CID 138297451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).