9-oxooctadeca-10,12,15-trienoic acid

C18H28O3 — CID 3017510

IUPAC9-oxooctadeca-10,12,15-trienoic acid
SMILESCCC=CCC=CC=CC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)
InChIKeyACHDMUPTZYZIGR-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.84
Rot. Bonds13

About 9-oxooctadeca-10,12,15-trienoic acid

9-oxooctadeca-10,12,15-trienoic acid (PubChem CID 3017510) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 9-oxooctadeca-10,12,15-trienoic acid.

Molecular Properties

Compound Name9-oxooctadeca-10,12,15-trienoic acid
PubChem CID3017510
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name9-oxooctadeca-10,12,15-trienoic acid
SMILESCCC=CCC=CC=CC(=O)CCCCCCCC(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)
InChIKeyACHDMUPTZYZIGR-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(10E,12Z,15Z)-9-oxooctadeca-10,12,15-trienoic acid
CID 11380794
(7Z,10Z,16Z,19Z)-13-oxodocosa-7,10,14,16,19-pentaenoic acid
CID 130378486
17-oxodocosa-7,10,13,15,19-pentaenoic acid
CID 53394416
(7Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-7,9,12,15,18,21-hexaenoic acid
CID 131769829
(5E,8Z,11Z,13Z)-15-oxoicosa-5,8,11,13-tetraenoic acid
CID 6439587
6-oxohexadeca-7,9,12,15-tetraenoic acid
CID 162951018
(6E,8E,11Z,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid
CID 124586147
13-oxodocosa-4,7,10,14,16,19-hexaenoic acid
CID 75091874
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668

Frequently Asked Questions

What is the IUPAC name of 9-oxooctadeca-10,12,15-trienoic acid?
The IUPAC name of 9-oxooctadeca-10,12,15-trienoic acid (CID 3017510) is 9-oxooctadeca-10,12,15-trienoic acid.
What is the SMILES notation for 9-oxooctadeca-10,12,15-trienoic acid?
The canonical SMILES for 9-oxooctadeca-10,12,15-trienoic acid is CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O.
What is the InChIKey of 9-oxooctadeca-10,12,15-trienoic acid?
The InChIKey is ACHDMUPTZYZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21).
What are the key properties of 9-oxooctadeca-10,12,15-trienoic acid?
9-oxooctadeca-10,12,15-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 9-oxooctadeca-10,12,15-trienoic acid is sourced from PubChem (CID 3017510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).