(9E,11E)-13-oxooctadeca-9,11-dienoic acid

C18H30O3 — CID 5283012

IUPAC(9E,11E)-13-oxooctadeca-9,11-dienoic acid
SMILESCCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+
InChIKeyJHXAZBBVQSRKJR-KDFHGORWSA-N
MW294.43 g/mol
LogP5.06
Rot. Bonds14

About (9E,11E)-13-oxooctadeca-9,11-dienoic acid

(9E,11E)-13-oxooctadeca-9,11-dienoic acid (PubChem CID 5283012) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is (9E,11E)-13-oxooctadeca-9,11-dienoic acid.

Molecular Properties

Compound Name(9E,11E)-13-oxooctadeca-9,11-dienoic acid
PubChem CID5283012
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name(9E,11E)-13-oxooctadeca-9,11-dienoic acid
SMILESCCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+
InChIKeyJHXAZBBVQSRKJR-KDFHGORWSA-N
XLogP5.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.43
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E,11E)-13-oxooctadeca-9,11-dienoic acid?
The IUPAC name of (9E,11E)-13-oxooctadeca-9,11-dienoic acid (CID 5283012) is (9E,11E)-13-oxooctadeca-9,11-dienoic acid.
What is the SMILES notation for (9E,11E)-13-oxooctadeca-9,11-dienoic acid?
The canonical SMILES for (9E,11E)-13-oxooctadeca-9,11-dienoic acid is CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (9E,11E)-13-oxooctadeca-9,11-dienoic acid?
The InChIKey is JHXAZBBVQSRKJR-KDFHGORWSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+.
What are the key properties of (9E,11E)-13-oxooctadeca-9,11-dienoic acid?
(9E,11E)-13-oxooctadeca-9,11-dienoic acid has a molecular weight of 294.43 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,11E)-13-oxooctadeca-9,11-dienoic acid is sourced from PubChem (CID 5283012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).