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Home Other Building Blocks 2-(3-oxocyclohexyl)acetic acid

2-(3-oxocyclohexyl)acetic acid

CAS No.:
39762-51-1
Catalog Number:
AG01DWEI
Molecular Formula:
C8H12O3
Molecular Weight:
156.1791
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Product Description
Catalog Number:
AG01DWEI
Chemical Name:
2-(3-oxocyclohexyl)acetic acid
CAS Number:
39762-51-1
Molecular Formula:
C8H12O3
Molecular Weight:
156.1791
MDL Number:
MFCD01529608
IUPAC Name:
2-(3-oxocyclohexyl)acetic acid
InChI:
InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)
InChI Key:
RYTWPAUCABOYJP-UHFFFAOYSA-N
SMILES:
OC(=O)CC1CCCC(=O)C1
Properties
Complexity:
174  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
156.079g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
156.181g/mol
Monoisotopic Mass:
156.079g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3  
Literature
Title Journal
Structural characterization of a beta-diketone hydrolase from the cyanobacterium Anabaena sp. PCC 7120 in native and product-bound forms, a coenzyme A-independent member of the crotonase suprafamily. Biochemistry 20070109
(+/-)-3-Oxocyclohexanecarboxylic and -acetic acids: contrasting hydrogen-bonding patterns in two homologous keto acids. Acta crystallographica. Section C, Crystal structure communications 20020301
Properties