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86891-79-4 | 1-Cyclohexene-1-carboxylic acid, 2-methyl-6-oxo-, methyl ester
CAS No: 86891-79-4 Catalog No: AG004PDK MDL No:
Product Description
Catalog Number:
AG004PDK
Chemical Name:
1-Cyclohexene-1-carboxylic acid, 2-methyl-6-oxo-, methyl ester
CAS Number:
86891-79-4
Molecular Formula:
C9H12O3
Molecular Weight:
168.1898
IUPAC Name:
methyl 2-methyl-6-oxocyclohexene-1-carboxylate
InChI:
InChI=1S/C9H12O3/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3-5H2,1-2H3
InChI Key:
HOMNCSGKPKMVGP-UHFFFAOYSA-N
SMILES:
COC(=O)C1=C(C)CCCC1=O
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.079g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.192g/mol
Monoisotopic Mass:
168.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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