CAS 681-57-2|glutaric acid, 2,2-dimethyl-|2,2-Dimethylpentane-1,5-dioic acid|2,2-Dimethylglutaric acid|2,2-dimethylpentanedioic acid|1,1-O-Dimethylpropane-1,3-dicarboxylic acid|2,2-Dimethylglutaric ...

General Information

Structure

Molecular Formula

C₇H₁₂O₄

Molecular Mass

160.16778

Exact Mass

160.07355886

Charge

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

Canonic Smiles

OC(=O)CCC(C(=O)O)(C)C

Isomeric Smiles

OC(=O)CCC(C(=O)O)(C)C

Calculated Properties

JChem

LogD (pH = 7.4)

-4.63

LogD (pH = 5.5)

-1.16

Log P

1.15

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

4.00

Polar Surface Area

74.60

Polarizability

15.79

Molar Refractivity

37.21

LOG S

-0.24

Data Source

Names and Identifiers

Synonyms

2,2-Dimethylpentane-1,5-dioic acid2,2-Dimethylglutaric acid1,1-O-Dimethylpropane-1,3-dicarboxylic acid2,2-Dimethylglutaric acid2,2-Dimethylpentanedioc acid2,2-二甲基戊二酸α,α-DIMETHYLGLUTARIC ACID (2,2)2,2-dimethylpentanedioic acid2,2-dimethylglutaric acid

IUPAC Traditional name

glutaric acid, 2,2-dimethyl- 2,2-dimethylglutaric acid

IUPAC name

2,2-dimethylpentanedioic acid

Names and Identifiers

Registration numbers

EC Number

211-655-9

CAS Number

681-57-2

MDL Number

MFCD00004197