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3,3-Dimethylglutaric acid

CAT: 0244-S6283-25mgSize: 25 mgDry Ice: NoHazardous: No
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CAS Number
4839-46-7

Chemical Information

3,3-Dimethylglutaric acid

3,3-dimethylglutaric acid is an alpha,-dicarboxylic acid that is glutaric acid substituted by two methyl groups at the C-3 position. It has a role as a metabolite. It is functionally related to a glutaric acid.

CAS Number4839-46-7
PubChem CID20984
IUPAC Name3,3-dimethylpentanedioic acid
Molecular FormulaC7H12O4
Molecular Weight160.17
XLogP0.4
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity153
SMILES
CC(C)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
DUHQIGLHYXLKAE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,3-Dimethylglutaric acid
CAS: 4839-46-7
CID: 20984
Formula: C7H12O4
MW: 160.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.17
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass160.07355886
Monoisotopic Mass160.07355886
Topological Polar Surface Area74.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity153
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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