ChemFOnt: Showing chemical card for Octadeca-2,9-dienoic acid (CFc000282166)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:16 UTC

Chemfont ID

CFc000282166

Molecule Identification

Common Name

Octadeca-2,9-dienoic acid

Definition

Octadeca-2,9-dienoic acid belongs to lineolic acids and derivatives class of compounds. Those are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Octadeca-2,9-dienoic acid is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Octadeca-2,9-dienoic acid can be found in soy bean, which makes octadeca-2,9-dienoic acid a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Octadeca-2,9-dienoate	Generator

Chemical Formula

C₁₈H₃₂O₂

Average Molecular Weight

280.452

Monoisotopic Molecular Weight

280.24023027

IUPAC Name

octadeca-2,9-dienoic acid

Traditional Name

octadeca-2,9-dienoic acid

CAS Registry Number

None

SMILES

CCCCCCCCC=CCCCCCC=CC(O)=O

InChI Identifier

InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10,16-17H,2-8,11-15H2,1H3,(H,19,20)

InChI Key

JUDVSKZBHCGCJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302650)

Food

Soy

Soy bean (FooDB: FOOD00085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.4e-05 g/L	ALOGPS
logP	7.52	ALOGPS
logP	6.78	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	5.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	88.5 m³·mol⁻¹	ChemAxon
Polarizability	36.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302650

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005607

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53974829

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Octadeca-2,9-dienoic acid (CFc000282166)

MOL for CFc000282166 (Octadeca-2,9-dienoic acid)

3D MOL for CFc000282166 (Octadeca-2,9-dienoic acid)

3D SDF for CFc000282166 (Octadeca-2,9-dienoic acid)

3D-SDF for CFc000282166 (Octadeca-2,9-dienoic acid)

PDB for CFc000282166 (Octadeca-2,9-dienoic acid)

3D PDB for CFc000282166 (Octadeca-2,9-dienoic acid)

SMILES for CFc000282166 (Octadeca-2,9-dienoic acid)

INCHI for CFc000282166 (Octadeca-2,9-dienoic acid)

Structure for CFc000282166 (Octadeca-2,9-dienoic acid)

3D Structure for CFc000282166 (Octadeca-2,9-dienoic acid)