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78857-84-8 | 2-Butenoic acid, 2-cyano-3-(phenylmethoxy)-, butyl ester
CAS No: 78857-84-8 Catalog No: AG005D81 MDL No:
Product Description
Catalog Number:
AG005D81
Chemical Name:
2-Butenoic acid, 2-cyano-3-(phenylmethoxy)-, butyl ester
CAS Number:
78857-84-8
Molecular Formula:
C16H19NO3
Molecular Weight:
273.3270
IUPAC Name:
butyl 2-cyano-3-phenylmethoxybut-2-enoate
InChI:
InChI=1S/C16H19NO3/c1-3-4-10-19-16(18)15(11-17)13(2)20-12-14-8-6-5-7-9-14/h5-9H,3-4,10,12H2,1-2H3
InChI Key:
NBGCOVKFHIYSTI-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)C(=C(OCc1ccccc1)C)C#N
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.136g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.332g/mol
Monoisotopic Mass:
273.136g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.4
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