ChemFOnt: Showing chemical card for (±)-2-Methylheptanoic acid (CFc000335045)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:27:21 UTC

Chemfont ID

CFc000335045

Molecule Identification

Common Name

(±)-2-Methylheptanoic acid

Definition

Flavouring ingredient

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylheptanoate	Generator
2-Methyl-heptanoic acid	HMDB
2-Methylenanthic acid	HMDB
alpha-Methylheptanoic acid	HMDB
Amylmethylacetic acid	HMDB
FEMA 2706	HMDB
Methylamylacetic acid	HMDB

Chemical Formula

C₈H₁₆O₂

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

IUPAC Name

2-methylheptanoic acid

Traditional Name

2-methylheptanoic acid

CAS Registry Number

1188-02-9

SMILES

CCCCCC(C)C(O)=O

InChI Identifier

InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChI Key

NKBWMBRPILTCRD-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
Methyl-branched fatty acid
Branched 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

Branched fatty acids (LMFA01020391 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB31587)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.46 g/L	ALOGPS
logP	2.61	ALOGPS
logP	2.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	5.15	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	40.25 m³·mol⁻¹	ChemAxon
Polarizability	17.12 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

HMDB0031587

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008214

KNApSAcK ID

Not Available

Chemspider ID

13821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14475

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (±)-2-Methylheptanoic acid (CFc000335045)

MOL for CFc000335045 ((±)-2-Methylheptanoic acid)

3D MOL for CFc000335045 ((±)-2-Methylheptanoic acid)

3D SDF for CFc000335045 ((±)-2-Methylheptanoic acid)

3D-SDF for CFc000335045 ((±)-2-Methylheptanoic acid)

PDB for CFc000335045 ((±)-2-Methylheptanoic acid)

3D PDB for CFc000335045 ((±)-2-Methylheptanoic acid)

SMILES for CFc000335045 ((±)-2-Methylheptanoic acid)

INCHI for CFc000335045 ((±)-2-Methylheptanoic acid)

Structure for CFc000335045 ((±)-2-Methylheptanoic acid)

3D Structure for CFc000335045 ((±)-2-Methylheptanoic acid)