ChemFOnt: Showing chemical card for 2,2-Dimethylglutaric acid (CFc000042092)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:25 UTC

Chemfont ID

CFc000042092

Molecule Identification

Common Name

2,2-Dimethylglutaric acid

Definition

2,2-Dimethylglutaric acid 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.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Dimethylglutarate	Generator

Chemical Formula

C₇H₁₂O₄

Average Molecular Weight

160.1678

Monoisotopic Molecular Weight

160.073558872

IUPAC Name

2,2-dimethylpentanedioic acid

Traditional Name

glutaric acid, 2,2-dimethyl-

CAS Registry Number

681-57-2

SMILES

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

InChI Identifier

InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)

InChI Key

BTUDGPVTCYNYLK-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
Dicarboxylic 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

alpha,omega-dicarboxylic acid (CHEBI:68459 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061676)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	33.9 g/L	ALOGPS
logP	0.63	ALOGPS
logP	1.15	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.21 m³·mol⁻¹	ChemAxon
Polarizability	15.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061676

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

12681

PDB ID

Not Available

ChEBI ID

68459

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,2-Dimethylglutaric acid (CFc000042092)

MOL for CFc000042092 (2,2-Dimethylglutaric acid)

3D MOL for CFc000042092 (2,2-Dimethylglutaric acid)

3D SDF for CFc000042092 (2,2-Dimethylglutaric acid)

3D-SDF for CFc000042092 (2,2-Dimethylglutaric acid)

PDB for CFc000042092 (2,2-Dimethylglutaric acid)

3D PDB for CFc000042092 (2,2-Dimethylglutaric acid)

SMILES for CFc000042092 (2,2-Dimethylglutaric acid)

INCHI for CFc000042092 (2,2-Dimethylglutaric acid)

Structure for CFc000042092 (2,2-Dimethylglutaric acid)

3D Structure for CFc000042092 (2,2-Dimethylglutaric acid)