(2,3-dicyano-4-pentyl-phenyl) 1-pentylbicyclo[2.2.2]octane-4-carboxylate

Systemtic Name: (2,3-dicyano-4-pentyl-phenyl) 1-pentylbicyclo[2.2.2]octane-4-carboxylate Openeye Name: (2,3-dicyano-4-pentyl-phenyl) 1-pentylbicyclo[2.2.2]octane-4-carboxylate CAS Name: 1-pentyl-4-bicyclo[2.2.2]octanecarboxylic acid (2,3-dicyano-4-pentylphenyl) ester IUPAC Name: (2,3-dicyano-4-pentylphenyl) 1-pentylbicyclo[2.2.2]octane-4-carboxylate Traditional Name: 1-amylbicyclo[2.2.2]octane-4-carboxylic acid (4-amyl-2,3-dicyano-phenyl) ester Formula: C27H36N2O2 MolecularWeight: 420.58694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=C(C(=C(C=C1)OC(=O)C23CCC(CC2)(CC3)CCCCC)C#N)C#N

Isomeric SMILES

CCCCCC1=C(C(=C(C=C1)OC(=O)C23CCC(CC2)(CC3)CCCCC)C#N)C#N

InChI

InChI=1S/C27H36N2O2/c1-3-5-7-9-21-10-11-24(23(20-29)22(21)19-28)31-25(30)27-16-13-26(14-17-27,15-18-27)12-8-6-4-2/h10-11H,3-9,12-18H2,1-2H3