[2,4,4-trimethyl-3-[3-(phenylcarbonyloxy)but-1-ynyl]cyclohex-2-en-1-yl] benzoate

Systemtic Name: [2,4,4-trimethyl-3-[3-(phenylcarbonyloxy)but-1-ynyl]cyclohex-2-en-1-yl] benzoate Openeye Name: [3-(3-benzoyloxybut-1-ynyl)-2,4,4-trimethyl-cyclohex-2-en-1-yl] benzoate CAS Name: benzoic acid [3-(3-benzoyloxybut-1-ynyl)-2,4,4-trimethyl-1-cyclohex-2-enyl] ester IUPAC Name: [3-(3-benzoyloxybut-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-yl] benzoate Traditional Name: benzoic acid [3-(3-benzoyloxybut-1-ynyl)-2,4,4-trimethyl-cyclohex-2-en-1-yl] ester Formula: C27H28O4 MolecularWeight: 416.50882

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CCC1OC(=O)C2=CC=CC=C2)(C)C)C#CC(C)OC(=O)C3=CC=CC=C3

Isomeric SMILES

CC1=C(C(CCC1OC(=O)C2=CC=CC=C2)(C)C)C#CC(C)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C27H28O4/c1-19(30-25(28)21-11-7-5-8-12-21)15-16-23-20(2)24(17-18-27(23,3)4)31-26(29)22-13-9-6-10-14-22/h5-14,19,24H,17-18H2,1-4H3