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87307-58-2 | Cyclohexanecarboxylic acid, 2-oxo-1-(3-oxobutyl)-, methyl ester
CAS No: 87307-58-2 Catalog No: AG004LI2 MDL No:
Product Description
Catalog Number:
AG004LI2
Chemical Name:
Cyclohexanecarboxylic acid, 2-oxo-1-(3-oxobutyl)-, methyl ester
CAS Number:
87307-58-2
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
IUPAC Name:
methyl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate
InChI:
InChI=1S/C12H18O4/c1-9(13)6-8-12(11(15)16-2)7-4-3-5-10(12)14/h3-8H2,1-2H3
InChI Key:
MFTSIBMAHLTEGQ-UHFFFAOYSA-N
SMILES:
COC(=O)C1(CCCCC1=O)CCC(=O)C
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.272g/mol
Monoisotopic Mass:
226.121g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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