9-hydroxyoctadeca-9,12,15-trienoic acid

C18H30O3 — CID 163187375

IUPAC9-hydroxyoctadeca-9,12,15-trienoic acid
SMILESCCC=CCC=CCC=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,14,19H,2,5,7,9-13,15-16H2,1H3,(H,20,21)
InChIKeyQJUISJZTMQXBKO-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.55
Rot. Bonds13

About 9-hydroxyoctadeca-9,12,15-trienoic acid

9-hydroxyoctadeca-9,12,15-trienoic acid (PubChem CID 163187375) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 9-hydroxyoctadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Name9-hydroxyoctadeca-9,12,15-trienoic acid
PubChem CID163187375
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name9-hydroxyoctadeca-9,12,15-trienoic acid
SMILESCCC=CCC=CCC=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,14,19H,2,5,7,9-13,15-16H2,1H3,(H,20,21)
InChIKeyQJUISJZTMQXBKO-UHFFFAOYSA-N
XLogP5.55
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
(5Z,8Z,11Z,14E)-15-hydroxyicosa-5,8,11,14-tetraenoic acid
CID 88671116
CID 87067082
CID 87067082
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid
CID 87670467
barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 173150856

Frequently Asked Questions

What is the IUPAC name of 9-hydroxyoctadeca-9,12,15-trienoic acid?
The IUPAC name of 9-hydroxyoctadeca-9,12,15-trienoic acid (CID 163187375) is 9-hydroxyoctadeca-9,12,15-trienoic acid.
What is the SMILES notation for 9-hydroxyoctadeca-9,12,15-trienoic acid?
The canonical SMILES for 9-hydroxyoctadeca-9,12,15-trienoic acid is CCC=CCC=CCC=C(O)CCCCCCCC(=O)O.
What is the InChIKey of 9-hydroxyoctadeca-9,12,15-trienoic acid?
The InChIKey is QJUISJZTMQXBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,14,19H,2,5,7,9-13,15-16H2,1H3,(H,20,21).
What are the key properties of 9-hydroxyoctadeca-9,12,15-trienoic acid?
9-hydroxyoctadeca-9,12,15-trienoic acid has a molecular weight of 294.44 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxyoctadeca-9,12,15-trienoic acid is sourced from PubChem (CID 163187375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).