CAS 681-57-2 | 2,2-Dimethylpentanedioic acid | CAS Number 681-57-2

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681-57-2 | 2,2-Dimethylpentanedioic acid

CAS No: 681-57-2 Catalog No: AG003FBP MDL No:MFCD00004197

Product Description

Catalog Number:

AG003FBP

Chemical Name:

2,2-Dimethylpentanedioic acid

CAS Number:

681-57-2

Molecular Formula:

C7H12O4

Molecular Weight:

160.1678

MDL Number:

MFCD00004197

IUPAC Name:

2,2-dimethylpentanedioic acid

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)

InChI Key:

BTUDGPVTCYNYLK-UHFFFAOYSA-N

SMILES:

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

EC Number:

211-655-9

UNII:

S46AMQ2G6C

NSC Number:

61979

Properties

Complexity:

171

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

160.074g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

160.169g/mol

Monoisotopic Mass:

160.074g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.7

Literature

Title	Journal
Synthesis, Superoxide Dismutase Mimetic and Anticancer Activities of Metal Complexes of 2,2-Dimethylpentanedioic Acid(2dmepdaH(2)) and 3,3-Dimethylpentanedioic acid(3dmepdaH(2)): X-Ray Crystal Structures of [Cu(3dmepda)(bipy)](2). 6H(2)O and [Cu(2dmepda)(bipy)(EtOH)](2). 4EtOH (bipy = 2,2'Bipyridine).	Bioinorganic chemistry and applications 20060101
Vitamin E analogues as inducers of apoptosis: structure-function relation.	British journal of cancer 20030616