Octadeca-6,9,12-trienoic acid

HCID 3453

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCCC=CCC=CCC=CCCCCC(=O)O
InChIKey: VZCCETWTMQHEPK-UHFFFAOYSA-N
Molecular formula: C18H30O2
Average molar mass: 278.4 g/mol
Monoisotopic mass: 278.2245802

Overview

octadeca-6,9,12-trienoic acid has been reported in Lithothamnion corallioides, Punica granatum, and other organisms with data available.

Names & identifiers

Preferred name: Octadeca-6,9,12-trienoic acid
IUPAC: octadeca-6,9,12-trienoic acid

Names & synonyms

octadeca-6,9,12-trienoic acidRefChem:3666606,9,12-Octadecatrienoic acid, (6Z,9Z,12Z)-(6Z,9Z,12Z)-6,9,12-Octadecatrienoic acidg-Linolenic acidCBiol_001954KBioGR_000058KBioSS_000058SCHEMBL154896SCHEMBL8442457KBio2_000058KBio2_002626

Show more names

KBio2_005194KBio3_000115KBio3_000116DTXSID90859423VZCCETWTMQHEPK-UHFFFAOYSA-NBio1_000240Bio1_000729Bio1_001218

Database identifiers

PubChem CID: 3453
DTXSID: DTXSID90859423

Properties

Computed structural properties

XLogP: 5.9
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 13
Heavy atoms: 20
Formal charge: 0
Complexity: 301

Related reactions

5 records

New reaction record

HRID 144560As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 209926As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 667208As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 814361As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 825414As productTest data from https://doi.org/10.1039/C8SC04228D

Linked notes

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