3-oxoicosa-11,14-dienoic acid

C20H34O3 — CID 123247176

IUPAC3-oxoicosa-11,14-dienoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)CC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,22,23)
InChIKeyUMWCSRYIUBSEOG-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.84
Rot. Bonds16

About 3-oxoicosa-11,14-dienoic acid

3-oxoicosa-11,14-dienoic acid (PubChem CID 123247176) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 3-oxoicosa-11,14-dienoic acid.

Molecular Properties

Compound Name3-oxoicosa-11,14-dienoic acid
PubChem CID123247176
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name3-oxoicosa-11,14-dienoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)CC(=O)O
InChIInChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,22,23)
InChIKeyUMWCSRYIUBSEOG-UHFFFAOYSA-N
XLogP5.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(8E,11E)-octadeca-8,11-dienoic acid
CID 5312487
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492

Frequently Asked Questions

What is the IUPAC name of 3-oxoicosa-11,14-dienoic acid?
The IUPAC name of 3-oxoicosa-11,14-dienoic acid (CID 123247176) is 3-oxoicosa-11,14-dienoic acid.
What is the SMILES notation for 3-oxoicosa-11,14-dienoic acid?
The canonical SMILES for 3-oxoicosa-11,14-dienoic acid is CCCCCC=CCC=CCCCCCCCC(=O)CC(=O)O.
What is the InChIKey of 3-oxoicosa-11,14-dienoic acid?
The InChIKey is UMWCSRYIUBSEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)18-20(22)23/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,22,23).
What are the key properties of 3-oxoicosa-11,14-dienoic acid?
3-oxoicosa-11,14-dienoic acid has a molecular weight of 322.49 g/mol, XLogP of 5.84, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxoicosa-11,14-dienoic acid is sourced from PubChem (CID 123247176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).