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89201-16-1 | 2-Butenoic acid, 2-cyano-4-(4-methylphenyl)-4-oxo-, ethyl ester
CAS No: 89201-16-1 Catalog No: AG00457E MDL No:
Product Description
Catalog Number:
AG00457E
Chemical Name:
2-Butenoic acid, 2-cyano-4-(4-methylphenyl)-4-oxo-, ethyl ester
CAS Number:
89201-16-1
Molecular Formula:
C14H13NO3
Molecular Weight:
243.2579
IUPAC Name:
ethyl 2-cyano-4-(4-methylphenyl)-4-oxobut-2-enoate
InChI:
InChI=1S/C14H13NO3/c1-3-18-14(17)12(9-15)8-13(16)11-6-4-10(2)5-7-11/h4-8H,3H2,1-2H3
InChI Key:
KFHWDFGKXLCSOD-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=CC(=O)c1ccc(cc1)C)C#N
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.09g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
243.262g/mol
Monoisotopic Mass:
243.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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