chempirical

2,2-Dimethylglutaric acid

C7H12O4CAS 681-57-2160.17 g/mol

Open in Covalent MOL file
OOHOHO
Carboxylic acid

Properties

Molecular formula
C7H12O4
Molar mass
160.17 g/mol
Exact mass
160.0736 Da
Melting point
83–85 °C
Boiling point
180–200 °C (at 2 Torr)
logP
0.96Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4

Identifiers

CAS number
681-57-2
SMILES
CC(C)(CCC(=O)O)C(=O)O
InChIKey
BTUDGPVTCYNYLK-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Pentanedioic acid, 2,2-dimethyl-
  • Glutaric acid, 2,2-dimethyl-
  • 2,2-Dimethylpentanedioic acid
  • NSC 61979
  • 1,1-Dimethyl-1,3-propanedicarboxylic acid

Work with 2,2-Dimethylglutaric acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2-Dimethylsuccinic acid597-43-364 % similar 2,2-Dimethylpentanoic acid1185-39-359 % similar Hydroxypivalic acid4835-90-952 % similar 2,2-Dimethylbutanoic acid595-37-952 % similar 3-Chloro-2,2-dimethylpropanoic acid13511-38-150 % similar Etc 1002738606-46-747 % similar 4,4,4-Trifluorobutanoic acid406-93-947 % similar 2,2-Dimethyl-4-pentenoic acid16386-93-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Diethyl malonate105-53-3 Monoethyl glutarate1070-62-8 Pimelic acid111-16-0 Dimethyl glutarate1119-40-0 2-Methoxyethyl 3-oxobutanoate22502-03-0 1,3-Dimethyl 2-ethylpropanedioate26717-67-9 Poly(glyceryl methacrylate)28474-30-8 (±)-3-Methyladipic acid3058-01-3

Elsewhere

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