ChemFOnt: Showing chemical card for 3,3-dimethylbutanoic acid (CFc000156974)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:22 UTC

Chemfont ID

CFc000156974

Molecule Identification

Common Name

3,3-dimethylbutanoic acid

Definition

3,3-dimethylbutyric acid, also known as t-butylacetic acid or des-amino T-butyl glycine, 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. 3,3-dimethylbutyric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,3-Dimethyl-N-butyric acid	ChEBI
DES-amino T-butyl glycine	ChEBI
t-Butylacetic acid	ChEBI
Tert-butylacetic acid	ChEBI
3,3-Dimethyl-N-butyrate	Generator
t-Butylacetate	Generator
Tert-butylacetate	Generator
3,3-Dimethylbutyrate	Generator

Chemical Formula

C₆H₁₂O₂

Average Molecular Weight

116.1583

Monoisotopic Molecular Weight

116.083729628

IUPAC Name

3,3-dimethylbutanoic acid

Traditional Name

3,3-dimethylbutanoic acid

CAS Registry Number

1070-83-3

SMILES

CC(C)(C)CC(O)=O

InChI Identifier

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

InChI Key

MLMQPDHYNJCQAO-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:38647 )
Branched fatty acids (LMFA01020079 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.2 g/L	ALOGPS
logP	1.78	ALOGPS
logP	1.51	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	5.08	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	30.9 m³·mol⁻¹	ChemAxon
Polarizability	12.75 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

HMDB0176566

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14057

PDB ID

Not Available

ChEBI ID

38647

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,3-dimethylbutanoic acid (CFc000156974)

MOL for CFc000156974 (3,3-dimethylbutanoic acid)

3D MOL for CFc000156974 (3,3-dimethylbutanoic acid)

3D SDF for CFc000156974 (3,3-dimethylbutanoic acid)

3D-SDF for CFc000156974 (3,3-dimethylbutanoic acid)

PDB for CFc000156974 (3,3-dimethylbutanoic acid)

3D PDB for CFc000156974 (3,3-dimethylbutanoic acid)

SMILES for CFc000156974 (3,3-dimethylbutanoic acid)

INCHI for CFc000156974 (3,3-dimethylbutanoic acid)

Structure for CFc000156974 (3,3-dimethylbutanoic acid)

3D Structure for CFc000156974 (3,3-dimethylbutanoic acid)