13-oxooctadeca-2,4,6-trienoic acid

C18H28O3 — CID 91504012

IUPAC13-oxooctadeca-2,4,6-trienoic acid
SMILESCCCCCC(=O)CCCCCC=CC=CC=CC(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6,8,10,13,16H,2-3,5,7,9,11-12,14-15H2,1H3,(H,20,21)
InChIKeyQBTVGJBWXLNFIR-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.84
Rot. Bonds13

About 13-oxooctadeca-2,4,6-trienoic acid

13-oxooctadeca-2,4,6-trienoic acid (PubChem CID 91504012) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 13-oxooctadeca-2,4,6-trienoic acid.

Molecular Properties

Compound Name13-oxooctadeca-2,4,6-trienoic acid
PubChem CID91504012
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name13-oxooctadeca-2,4,6-trienoic acid
SMILESCCCCCC(=O)CCCCCC=CC=CC=CC(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6,8,10,13,16H,2-3,5,7,9,11-12,14-15H2,1H3,(H,20,21)
InChIKeyQBTVGJBWXLNFIR-UHFFFAOYSA-N
XLogP4.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.84
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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Related Compounds

(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972
nonacosa-2,4,6-trienoic acid
CID 54271388

Frequently Asked Questions

What is the IUPAC name of 13-oxooctadeca-2,4,6-trienoic acid?
The IUPAC name of 13-oxooctadeca-2,4,6-trienoic acid (CID 91504012) is 13-oxooctadeca-2,4,6-trienoic acid.
What is the SMILES notation for 13-oxooctadeca-2,4,6-trienoic acid?
The canonical SMILES for 13-oxooctadeca-2,4,6-trienoic acid is CCCCCC(=O)CCCCCC=CC=CC=CC(=O)O.
What is the InChIKey of 13-oxooctadeca-2,4,6-trienoic acid?
The InChIKey is QBTVGJBWXLNFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6,8,10,13,16H,2-3,5,7,9,11-12,14-15H2,1H3,(H,20,21).
What are the key properties of 13-oxooctadeca-2,4,6-trienoic acid?
13-oxooctadeca-2,4,6-trienoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxooctadeca-2,4,6-trienoic acid is sourced from PubChem (CID 91504012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).