ChemFOnt: Showing chemical card for 9,12-Octadecadiynoic acid (CFc000227159)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:59 UTC

Chemfont ID

CFc000227159

Molecule Identification

Common Name

9,12-Octadecadiynoic acid

Definition

9,12-Octadecadiynoic acid, also known as ODYA or 9a-12a-octadecadiynoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 9,12-Octadecadiynoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9a-12a-Octadecadiynoic acid	ChEBI
ODYA	ChEBI
9a-12a-Octadecadiynoate	Generator
9,12-Octadecadiynoate	Generator

Chemical Formula

C₁₈H₂₈O₂

Average Molecular Weight

276.42

Monoisotopic Molecular Weight

276.208930142

IUPAC Name

octadeca-9,12-diynoic acid

Traditional Name

9,12-octadecadiynoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC#CCC#CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,8,11-17H2,1H3,(H,19,20)

InChI Key

KDYILQLPKVZDGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain 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

Unsaturated fatty acids (LMFA01030540 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	5.98	ALOGPS
logP	6.32	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.73	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	85.01 m³·mol⁻¹	ChemAxon
Polarizability	35.07 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

HMDB0247623

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1931

PDB ID

Not Available

ChEBI ID

142250

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9,12-Octadecadiynoic acid (CFc000227159)

MOL for CFc000227159 (9,12-Octadecadiynoic acid)

3D MOL for CFc000227159 (9,12-Octadecadiynoic acid)

3D SDF for CFc000227159 (9,12-Octadecadiynoic acid)

3D-SDF for CFc000227159 (9,12-Octadecadiynoic acid)

PDB for CFc000227159 (9,12-Octadecadiynoic acid)

3D PDB for CFc000227159 (9,12-Octadecadiynoic acid)

SMILES for CFc000227159 (9,12-Octadecadiynoic acid)

INCHI for CFc000227159 (9,12-Octadecadiynoic acid)

Structure for CFc000227159 (9,12-Octadecadiynoic acid)

3D Structure for CFc000227159 (9,12-Octadecadiynoic acid)