[(2S)-octan-2-yl] 4-cyanobenzoate

Systemtic Name: [(2S)-octan-2-yl] 4-cyanobenzoate Openeye Name: [(1S)-1-methylheptyl] 4-cyanobenzoate CAS Name: 4-cyanobenzoic acid [(2S)-octan-2-yl] ester IUPAC Name: [(2S)-octan-2-yl] 4-cyanobenzoate Traditional Name: 4-cyanobenzoic acid [(1S)-1-methylheptyl] ester Formula: C16H21NO2 MolecularWeight: 259.34344

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C)OC(=O)C1=CC=C(C=C1)C#N

Isomeric SMILES

CCCCCC[C@H](C)OC(=O)C1=CC=C(C=C1)C#N

InChI

InChI=1S/C16H21NO2/c1-3-4-5-6-7-13(2)19-16(18)15-10-8-14(12-17)9-11-15/h8-11,13H,3-7H2,1-2H3/t13-/m0/s1