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129904-81-0 | 2-Butenoic acid, 4-(3,4-dimethylphenyl)-4-oxo-, (2E)-
CAS No: 129904-81-0 Catalog No: AG000TRJ MDL No:
Product Description
Catalog Number:
AG000TRJ
Chemical Name:
2-Butenoic acid, 4-(3,4-dimethylphenyl)-4-oxo-, (2E)-
CAS Number:
129904-81-0
Molecular Formula:
C12H12O3
Molecular Weight:
204.2219
IUPAC Name:
4-(3,4-dimethylphenyl)-4-oxobut-2-enoic acid
InChI:
InChI=1S/C12H12O3/c1-8-3-4-10(7-9(8)2)11(13)5-6-12(14)15/h3-7H,1-2H3,(H,14,15)
InChI Key:
WKLVCCFVWXJZFO-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)c1ccc(c(c1)C)C
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.225g/mol
Monoisotopic Mass:
204.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.1
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