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25017-79-2 | 1-Cyclohexene-1-carboxylic acid, 3-oxo-, ethyl ester
CAS No: 25017-79-2 Catalog No: AG002Q71 MDL No:
Product Description
Catalog Number:
AG002Q71
Chemical Name:
1-Cyclohexene-1-carboxylic acid, 3-oxo-, ethyl ester
CAS Number:
25017-79-2
Molecular Formula:
C9H12O3
Molecular Weight:
168.1898
IUPAC Name:
ethyl 3-oxocyclohexene-1-carboxylate
InChI:
InChI=1S/C9H12O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h6H,2-5H2,1H3
InChI Key:
VIKYPMJFVSDSPN-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1=CC(=O)CCC1
Properties
Complexity:
228
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:
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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