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114070-31-4 | 3-Butenoic acid, 3-cyano-2-hydroxy-2-methyl-, ethyl ester
CAS No: 114070-31-4 Catalog No: AG000AGT MDL No:
Product Description
Catalog Number:
AG000AGT
Chemical Name:
3-Butenoic acid, 3-cyano-2-hydroxy-2-methyl-, ethyl ester
CAS Number:
114070-31-4
Molecular Formula:
C8H11NO3
Molecular Weight:
169.1778
IUPAC Name:
ethyl 3-cyano-2-hydroxy-2-methylbut-3-enoate
InChI:
InChI=1S/C8H11NO3/c1-4-12-7(10)8(3,11)6(2)5-9/h11H,2,4H2,1,3H3
InChI Key:
PGODSWFSSMQGJW-UHFFFAOYSA-N
SMILES:
CC(C(=C)C#N)(C(=O)OCC)O
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
169.074g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
169.18g/mol
Monoisotopic Mass:
169.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
70.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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