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2,2-Dimethylglutaric acid

CAT: 0024-sc-254299Size: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-254299Size:25 g
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CAS Number
681-57-2

Chemical Information

2,2-Dimethylglutaric acid

2,2-dimethylglutaric acid is an alpha,-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite.

CAS Number681-57-2
PubChem CID12681
IUPAC Name2,2-dimethylpentanedioic acid
Molecular FormulaC7H12O4
Molecular Weight160.17
XLogP0.7
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count11
Formal Charge0
Complexity171
SMILES
CC(C)(CCC(=O)O)C(=O)O
InChI
InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
BTUDGPVTCYNYLK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2-Dimethylglutaric acid
CAS: 681-57-2
CID: 12681
Formula: C7H12O4
MW: 160.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.17
XLogP30.7
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
Complexity171
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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