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113643-66-6 | Hexanoic acid, 2-butyl-2-cyano-4-methyl-5-oxo-, ethyl ester
CAS No: 113643-66-6 Catalog No: AG00098J MDL No:
Product Description
Catalog Number:
AG00098J
Chemical Name:
Hexanoic acid, 2-butyl-2-cyano-4-methyl-5-oxo-, ethyl ester
CAS Number:
113643-66-6
Molecular Formula:
C14H23NO3
Molecular Weight:
253.3373
IUPAC Name:
ethyl 2-butyl-2-cyano-4-methyl-5-oxohexanoate
InChI:
InChI=1S/C14H23NO3/c1-5-7-8-14(10-15,13(17)18-6-2)9-11(3)12(4)16/h11H,5-9H2,1-4H3
InChI Key:
UCTGXDVKSJEMOS-UHFFFAOYSA-N
SMILES:
CCCCC(C(=O)OCC)(CC(C(=O)C)C)C#N
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.168g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.342g/mol
Monoisotopic Mass:
253.168g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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