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119359-91-0 | 2-Butenoic acid, 4-amino-4-oxo-, butyl ester
CAS No: 119359-91-0 Catalog No: AG000INN MDL No:
Product Description
Catalog Number:
AG000INN
Chemical Name:
2-Butenoic acid, 4-amino-4-oxo-, butyl ester
CAS Number:
119359-91-0
Molecular Formula:
C8H13NO3
Molecular Weight:
171.1937
IUPAC Name:
butyl 4-amino-4-oxobut-2-enoate
InChI:
InChI=1S/C8H13NO3/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H2,9,10)
InChI Key:
SCDOVRLBUIWLMF-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)C=CC(=O)N
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.09g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
171.196g/mol
Monoisotopic Mass:
171.09g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.5
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