3-hexadecoxypropyl 2-(cyanomethyl)benzoate

Systemtic Name: 3-hexadecoxypropyl 2-(cyanomethyl)benzoate Openeye Name: 3-hexadecoxypropyl 2-(cyanomethyl)benzoate CAS Name: 2-(cyanomethyl)benzoic acid 3-hexadecoxypropyl ester IUPAC Name: 3-hexadecoxypropyl 2-(cyanomethyl)benzoate Traditional Name: 2-(cyanomethyl)benzoic acid 3-cetyloxypropyl ester Formula: C28H45NO3 MolecularWeight: 443.6618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCCCOC(=O)C1=CC=CC=C1CC#N

Isomeric SMILES

CCCCCCCCCCCCCCCCOCCCOC(=O)C1=CC=CC=C1CC#N

InChI

InChI=1S/C28H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-31-24-18-25-32-28(30)27-20-16-15-19-26(27)21-22-29/h15-16,19-20H,2-14,17-18,21,23-25H2,1H3