ChemFOnt: Showing chemical card for 2,2-Dimethylbutyric acid (CFc000224869)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:44 UTC

Chemfont ID

CFc000224869

Molecule Identification

Common Name

2,2-Dimethylbutyric acid

Definition

2,2-dimethylbutyric acid, also known as DMB or a,a-dimethylbutanoate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review a small amount of articles have been published on 2,2-dimethylbutyric acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
alpha,alpha-Dimethylbutanoic acid	ChEBI
alpha,alpha-Dimethylbutyric acid	ChEBI
DMB	ChEBI
a,a-Dimethylbutanoate	Generator
a,a-Dimethylbutanoic acid	Generator
alpha,alpha-Dimethylbutanoate	Generator
Α,α-dimethylbutanoate	Generator
Α,α-dimethylbutanoic acid	Generator
a,a-Dimethylbutyrate	Generator
a,a-Dimethylbutyric acid	Generator
alpha,alpha-Dimethylbutyrate	Generator
Α,α-dimethylbutyrate	Generator
Α,α-dimethylbutyric acid	Generator
2,2-Dimethylbutyrate	Generator
2,2-Dimethylbutanoate	Generator
Sodium 2,2-dimethylbutyrate	MeSH
2,2-Dimethylbutyric acid	MeSH
ST-20 Compound	MeSH
2,2-DMB	MeSH
2,2-Dimethylbutanoic acid	MeSH
SDMB	MeSH

Chemical Formula

C₆H₁₂O₂

Average Molecular Weight

116.16

Monoisotopic Molecular Weight

116.083729626

IUPAC Name

2,2-dimethylbutanoic acid

Traditional Name

2,2-dimethyl butyric acid

CAS Registry Number

595-37-9

SMILES

CCC(C)(C)C(O)=O

InChI Identifier

InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)

InChI Key

VUAXHMVRKOTJKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-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

dimethylbutyric acid (CHEBI:38649 )
Branched fatty acids (LMFA01020078 )

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	19.4 g/L	ALOGPS
logP	1.84	ALOGPS
logP	2.02	ChemAxon
logS	-0.78	ALOGPS
pKa (Strongest Acidic)	5	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	2	ChemAxon
Refractivity	30.95 m³·mol⁻¹	ChemAxon
Polarizability	12.84 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

HMDB0245333

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11193

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38649

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,2-Dimethylbutyric acid (CFc000224869)

MOL for CFc000224869 (2,2-Dimethylbutyric acid)

3D MOL for CFc000224869 (2,2-Dimethylbutyric acid)

3D SDF for CFc000224869 (2,2-Dimethylbutyric acid)

3D-SDF for CFc000224869 (2,2-Dimethylbutyric acid)

PDB for CFc000224869 (2,2-Dimethylbutyric acid)

3D PDB for CFc000224869 (2,2-Dimethylbutyric acid)

SMILES for CFc000224869 (2,2-Dimethylbutyric acid)

INCHI for CFc000224869 (2,2-Dimethylbutyric acid)

Structure for CFc000224869 (2,2-Dimethylbutyric acid)

3D Structure for CFc000224869 (2,2-Dimethylbutyric acid)