ethyl (E)-3-(4-butoxyphenyl)-2-cyano-prop-2-enoate hydrate

Systemtic Name: ethyl (E)-3-(4-butoxyphenyl)-2-cyano-prop-2-enoate hydrate Openeye Name: ethyl (E)-3-(4-butoxyphenyl)-2-cyano-prop-2-enoate hydrate CAS Name: (E)-3-(4-butoxyphenyl)-2-cyano-2-propenoic acid ethyl ester hydrate IUPAC Name: ethyl (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate hydrate Traditional Name: (E)-3-(4-butoxyphenyl)-2-cyano-acrylic acid ethyl ester hydrate Formula: C16H21NO4 MolecularWeight: 291.34224

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C=C(C#N)C(=O)OCC.O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)/C=C(\C#N)/C(=O)OCC.O

InChI

InChI=1S/C16H19NO3.H2O/c1-3-5-10-20-15-8-6-13(7-9-15)11-14(12-17)16(18)19-4-2;/h6-9,11H,3-5,10H2,1-2H3;1H2/b14-11+;