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

C41H76O4 — CID 138187454

IUPAC(9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid
SMILESCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H76O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34-38-41(44)45-39(35-31-27-25-10-8-6-4-2)36-32-29-30-33-37-40(42)43/h10,25,31,35,39H,3-9,11-24,26-30,32-34,36-38H2,1-2H3,(H,42,43)/b25-10-,35-31-
InChIKeyJOLDDXLPUXPNCE-UWPNOZMXSA-N
MW633.06 g/mol
LogP13.62
Rot. Bonds36

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

(9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid (PubChem CID 138187454) has the molecular formula C41H76O4 and a molecular weight of 633.06 g/mol. Its IUPAC name is (9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid
PubChem CID138187454
Molecular FormulaC41H76O4
Molecular Weight633.06 g/mol
Exact Mass632.57
IUPAC Name(9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid
SMILESCCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H76O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34-38-41(44)45-39(35-31-27-25-10-8-6-4-2)36-32-29-30-33-37-40(42)43/h10,25,31,35,39H,3-9,11-24,26-30,32-34,36-38H2,1-2H3,(H,42,43)/b25-10-,35-31-
InChIKeyJOLDDXLPUXPNCE-UWPNOZMXSA-N
XLogP13.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 513.62
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-tetradecanoyloxyheptadeca-9,12-dienoic acid
CID 138205518
(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
(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

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid (CID 138187454) is (9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid is CCCC/C=C\C/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid?
The InChIKey is JOLDDXLPUXPNCE-UWPNOZMXSA-N. The full InChI is InChI=1S/C41H76O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34-38-41(44)45-39(35-31-27-25-10-8-6-4-2)36-32-29-30-33-37-40(42)43/h10,25,31,35,39H,3-9,11-24,26-30,32-34,36-38H2,1-2H3,(H,42,43)/b25-10-,35-31-.
What are the key properties of (9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid?
(9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid has a molecular weight of 633.06 g/mol, XLogP of 13.62, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-8-tetracosanoyloxyheptadeca-9,12-dienoic acid is sourced from PubChem (CID 138187454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).