ChemFOnt: Showing chemical card for 4-Methylnonanoic acid (CFc000015866)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:12 UTC

Chemfont ID

CFc000015866

Molecule Identification

Common Name

4-Methylnonanoic acid

Definition

(±)-4-Methylnonanoic acid is found in cooked meats; flavouring ingredien

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Methylnonanoate	Generator
4-Methylpelargonate	Generator
(±)-4-methylnonanoate	Generator

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

4-methylnonanoic acid

Traditional Name

4-methylnonanoic acid

CAS Registry Number

45019-28-1

SMILES

CCCCCC(C)CCC(O)=O

InChI Identifier

InChI=1S/C10H20O2/c1-3-4-5-6-9(2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

InChI Key

WQTZCQIRCYSUBQ-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

Not Available

Functional Ontology

Cellular substructure

Extracellular (HMDB: HMDB0034849)
Membrane (HMDB: HMDB0034849)

Source

Endogenous

Endogenous (HMDB: HMDB0034849)

Exogenous

Exogenous (HMDB: HMDB0034849)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	3.63	ALOGPS
logP	3.43	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	5.26	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	7	ChemAxon
Refractivity	49.43 m³·mol⁻¹	ChemAxon
Polarizability	21.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034849

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013423

KNApSAcK ID

Not Available

Chemspider ID

55851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62003

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Methylnonanoic acid (CFc000015866)

MOL for CFc000015866 (4-Methylnonanoic acid)

3D MOL for CFc000015866 (4-Methylnonanoic acid)

3D SDF for CFc000015866 (4-Methylnonanoic acid)

3D-SDF for CFc000015866 (4-Methylnonanoic acid)

PDB for CFc000015866 (4-Methylnonanoic acid)

3D PDB for CFc000015866 (4-Methylnonanoic acid)

SMILES for CFc000015866 (4-Methylnonanoic acid)

INCHI for CFc000015866 (4-Methylnonanoic acid)

Structure for CFc000015866 (4-Methylnonanoic acid)

3D Structure for CFc000015866 (4-Methylnonanoic acid)