ChemFOnt: Showing chemical card for 2-Octynoic acid (CFc000224814)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:38 UTC

Chemfont ID

CFc000224814

Molecule Identification

Common Name

2-Octynoic acid

Definition

2-Octynoic acid, also known as 2-octyn-1-Oate, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review a small amount of articles have been published on 2-Octynoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Octyn-1-Oic acid	ChEBI
2-Octyn-1-Oate	Generator
2-Octynoate	Generator

Chemical Formula

C₈H₁₂O₂

Average Molecular Weight

140.182

Monoisotopic Molecular Weight

140.083729626

IUPAC Name

oct-2-ynoic acid

Traditional Name

2-octynoic acid

CAS Registry Number

5663-96-7

SMILES

CCCCCC#CC(O)=O

InChI Identifier

InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)

InChI Key

BQDKCWCMDBMLEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-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

monounsaturated fatty acid (CHEBI:60295 )
acetylenic fatty acid (CHEBI:60295 )
Unsaturated fatty acids (LMFA01030577 )

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	0.2 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.46	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	5	ChemAxon
Refractivity	39.69 m³·mol⁻¹	ChemAxon
Polarizability	16.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245278

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21872

PDB ID

Not Available

ChEBI ID

60295

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Octynoic acid (CFc000224814)

MOL for CFc000224814 (2-Octynoic acid)

3D MOL for CFc000224814 (2-Octynoic acid)

3D SDF for CFc000224814 (2-Octynoic acid)

3D-SDF for CFc000224814 (2-Octynoic acid)

PDB for CFc000224814 (2-Octynoic acid)

3D PDB for CFc000224814 (2-Octynoic acid)

SMILES for CFc000224814 (2-Octynoic acid)

INCHI for CFc000224814 (2-Octynoic acid)

Structure for CFc000224814 (2-Octynoic acid)

3D Structure for CFc000224814 (2-Octynoic acid)