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113459-54-4 | 2-Butenedioic acid, 2-methyl-, 4-ethyl ester, (2Z)-
CAS No: 113459-54-4 Catalog No: AG0008OG MDL No:
Product Description
Catalog Number:
AG0008OG
Chemical Name:
2-Butenedioic acid, 2-methyl-, 4-ethyl ester, (2Z)-
CAS Number:
113459-54-4
Molecular Formula:
C7H9O4-
Molecular Weight:
157.1440
IUPAC Name:
4-ethoxy-2-methyl-4-oxobut-2-enoate
InChI:
InChI=1S/C7H10O4/c1-3-11-6(8)4-5(2)7(9)10/h4H,3H2,1-2H3,(H,9,10)/p-1
InChI Key:
TUKRGKTWRYDDDF-UHFFFAOYSA-M
SMILES:
[O-]C(=O)/C(=C\C(=O)OCC)/C
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
157.05g/mol
Formal Charge:
-1
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
157.145g/mol
Monoisotopic Mass:
157.05g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.3
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