2,2-Dimethyl-4-oxocyclohexanecarboxylic acid

CAT: 0926-EAA02926-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-EAA02926-01Size:0.5 g

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CAS Number

4029-26-9

MDL Number

MFCD11520353

Smiles

CC1 (CC (=O) CCC1C (=O) O) C

Molecular Formula

C9H14O3

Molecular Weight

170.21 g/mol

Controlled

Chemical Information

2,2-Dimethyl-4-oxocyclohexane-1-carboxylic acid

CAS Number	4029-26-9
PubChem CID	52911205
IUPAC Name	2,2-dimethyl-4-oxocyclohexane-1-carboxylic acid
Molecular Formula	C9H14O3
Molecular Weight	170.21
XLogP	0.8
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	218

SMILES

CC1(CC(=O)CCC1C(=O)O)C

InChI

InChI=1S/C9H14O3/c1-9(2)5-6(10)3-4-7(9)8(11)12/h7H,3-5H2,1-2H3,(H,11,12)

InChIKey

NZSQDCPBCNZMHB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4029-26-9

CID: 52911205

Formula: C9H14O3

MW: 170.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	170.21
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	170.094294304
Monoisotopic Mass	170.094294304
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	218
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
ZAA46341	1-Methyl-4-oxocyclohexanecarboxylic acid
MKB97852-01	1- (4-Methylphenyl) -4-oxocyclohexanecarboxylic acid
RAA38693	2,2-Dimethyl-4-pentenoic Acid
AAA47049-01	2,2-Dimethyl-4-oxopentanoic acid
PMB39907-01	2,2-Dimethyl-4,4,4-trifluorobutanoic acid
WEA92555-01	4-Ethoxy-2,2-dimethyl-4-oxobutanoic acid
CJD72959-01	4,4-Dimethyl-2-phenylpent-2-enoic acid
ECA04371-01	4-Methoxy-2,2-dimethyl-4-oxobutanoic acid
QAA11848-01	4- (4-Methoxyphenyl) -2,2-dimethyl-4-oxobutanoic acid
RAA66645-01	(E) -4,4-Dimethyl-2-pentenoic acid

Catalog	Name
OR83858-01	2,2-Dimethyl-4-oxocyclohexanecarboxylic acid
OR46664-01	2-Oxocyclohexanecarboxylic acid
OR79083-01	1- (2-Methoxyethyl) -4-oxocyclohexanecarboxylic acid
OR470530	1- (2-Nitrophenyl) -4-oxocyclohexanecarboxylic acid
TRC-O870075-5G	4-Oxocyclohexanecarboxylic Acid
OR470540	1- (2-Bromophenyl) -4-oxocyclohexanecarboxylic acid
OR470527	1- (2-Methoxyphenyl) -4-oxocyclohexanecarboxylic acid
PC510131	1- (2-Fluorophenyl) -4-oxocyclohexanecarboxylic acid
OR470532	1- (2-Chlorophenyl) -4-oxocyclohexanecarboxylic acid
OR470520	1- (2,4-Dichlorophenyl) -4-oxocyclohexanecarboxylic acid