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

Systemtic Name: [2,3-dicyano-4-(4-pentylcyclohexyl)phenyl] 1-pentylbicyclo[2.2.2]octane-4-carboxylate Openeye Name: [2,3-dicyano-4-(4-pentylcyclohexyl)phenyl] 1-pentylbicyclo[2.2.2]octane-4-carboxylate CAS Name: 1-pentyl-4-bicyclo[2.2.2]octanecarboxylic acid [2,3-dicyano-4-(4-pentylcyclohexyl)phenyl] ester IUPAC Name: [2,3-dicyano-4-(4-pentylcyclohexyl)phenyl] 1-pentylbicyclo[2.2.2]octane-4-carboxylate Traditional Name: 1-amylbicyclo[2.2.2]octane-4-carboxylic acid [4-(4-amylcyclohexyl)-2,3-dicyano-phenyl] ester Formula: C33H46N2O2 MolecularWeight: 502.73054

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1CCC(CC1)C2=C(C(=C(C=C2)OC(=O)C34CCC(CC3)(CC4)CCCCC)C#N)C#N

Isomeric SMILES

CCCCCC1CCC(CC1)C2=C(C(=C(C=C2)OC(=O)C34CCC(CC3)(CC4)CCCCC)C#N)C#N

InChI

InChI=1S/C33H46N2O2/c1-3-5-7-9-25-10-12-26(13-11-25)27-14-15-30(29(24-35)28(27)23-34)37-31(36)33-20-17-32(18-21-33,19-22-33)16-8-6-4-2/h14-15,25-26H,3-13,16-22H2,1-2H3