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

Systemtic Name: [4-(2-phenylethynyl)-3-prop-1-ynyl-phenyl] 4-heptylcyclohexane-1-carboxylate Openeye Name: [4-(2-phenylethynyl)-3-prop-1-ynyl-phenyl] 4-heptylcyclohexanecarboxylate CAS Name: 4-heptyl-1-cyclohexanecarboxylic acid [4-(2-phenylethynyl)-3-prop-1-ynylphenyl] ester IUPAC Name: [4-(2-phenylethynyl)-3-prop-1-ynylphenyl] 4-heptylcyclohexane-1-carboxylate Traditional Name: 4-heptylcyclohexanecarboxylic acid [4-(2-phenylethynyl)-3-prop-1-ynyl-phenyl] ester Formula: C31H36O2 MolecularWeight: 440.61634

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1CCC(CC1)C(=O)OC2=CC(=C(C=C2)C#CC3=CC=CC=C3)C#CC

Isomeric SMILES

CCCCCCCC1CCC(CC1)C(=O)OC2=CC(=C(C=C2)C#CC3=CC=CC=C3)C#CC

InChI

InChI=1S/C31H36O2/c1-3-5-6-7-9-15-26-17-20-28(21-18-26)31(32)33-30-23-22-27(29(24-30)12-4-2)19-16-25-13-10-8-11-14-25/h8,10-11,13-14,22-24,26,28H,3,5-7,9,15,17-18,20-21H2,1-2H3