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204447-94-9 | Cyclohexaneacetic acid, 2-oxo-, methyl ester, (1S)-
CAS No: 204447-94-9 Catalog No: AG0029I1 MDL No:
Product Description
Catalog Number:
AG0029I1
Chemical Name:
Cyclohexaneacetic acid, 2-oxo-, methyl ester, (1S)-
CAS Number:
204447-94-9
Molecular Formula:
C9H14O3
Molecular Weight:
170.2057
IUPAC Name:
methyl 2-[(1S)-2-oxocyclohexyl]acetate
InChI:
InChI=1S/C9H14O3/c1-12-9(11)6-7-4-2-3-5-8(7)10/h7H,2-6H2,1H3/t7-/m0/s1
InChI Key:
KSINVKZRNOJNNW-ZETCQYMHSA-N
SMILES:
COC(=O)C[C@@H]1CCCCC1=O
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
170.094g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.208g/mol
Monoisotopic Mass:
170.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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