(9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid

C18H30O4 — CID 59931981

IUPAC(9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid
SMILESCC/C=C\CC(O)C(=O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16,19H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8-
InChIKeyCXXMQDYRBRVCTH-OOHFSOINSA-N
MW310.43 g/mol
LogP4.03
Rot. Bonds14

About (9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid

(9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid (PubChem CID 59931981) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid.

Molecular Properties

Compound Name(9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid
PubChem CID59931981
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid
SMILESCC/C=C\CC(O)C(=O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16,19H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8-
InChIKeyCXXMQDYRBRVCTH-OOHFSOINSA-N
XLogP4.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.03
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid?
The IUPAC name of (9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid (CID 59931981) is (9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid.
What is the SMILES notation for (9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid?
The canonical SMILES for (9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid is CC/C=C\CC(O)C(=O)C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid?
The InChIKey is CXXMQDYRBRVCTH-OOHFSOINSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16,19H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8-.
What are the key properties of (9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid?
(9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid has a molecular weight of 310.43 g/mol, XLogP of 4.03, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,15Z)-13-hydroxy-12-oxooctadeca-9,15-dienoic acid is sourced from PubChem (CID 59931981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).