[4-(2-phenylethynyl)-3-prop-1-ynyl-phenyl] 4-octylcyclohexane-1-carboxylate

Systemtic Name: [4-(2-phenylethynyl)-3-prop-1-ynyl-phenyl] 4-octylcyclohexane-1-carboxylate Openeye Name: [4-(2-phenylethynyl)-3-prop-1-ynyl-phenyl] 4-octylcyclohexanecarboxylate CAS Name: 4-octyl-1-cyclohexanecarboxylic acid [4-(2-phenylethynyl)-3-prop-1-ynylphenyl] ester IUPAC Name: [4-(2-phenylethynyl)-3-prop-1-ynylphenyl] 4-octylcyclohexane-1-carboxylate Traditional Name: 4-octylcyclohexanecarboxylic acid [4-(2-phenylethynyl)-3-prop-1-ynyl-phenyl] ester Formula: C32H38O2 MolecularWeight: 454.64292

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1CCC(CC1)C(=O)OC2=CC(=C(C=C2)C#CC3=CC=CC=C3)C#CC

Isomeric SMILES

CCCCCCCCC1CCC(CC1)C(=O)OC2=CC(=C(C=C2)C#CC3=CC=CC=C3)C#CC

InChI

InChI=1S/C32H38O2/c1-3-5-6-7-8-10-16-27-18-21-29(22-19-27)32(33)34-31-24-23-28(30(25-31)13-4-2)20-17-26-14-11-9-12-15-26/h9,11-12,14-15,23-25,27,29H,3,5-8,10,16,18-19,21-22H2,1-2H3