2-[(E)-4-[6,6-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]but-3-en-1-ynyl]benzoate

Systemtic Name: 2-[(E)-4-[6,6-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]but-3-en-1-ynyl]benzoate Openeye Name: 2-[(E)-4-[6,6-dimethyl-2-(p-tolyl)cyclohexen-1-yl]but-3-en-1-ynyl]benzoate CAS Name: 2-[(E)-4-[6,6-dimethyl-2-(4-methylphenyl)-1-cyclohexenyl]but-3-en-1-ynyl]benzoate IUPAC Name: 2-[(E)-4-[6,6-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]but-3-en-1-ynyl]benzoate Traditional Name: 2-[(E)-4-[6,6-dimethyl-2-(p-tolyl)cyclohexen-1-yl]but-3-en-1-ynyl]benzoate Formula: C26H25O2- MolecularWeight: 369.4755

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(C(CCC2)(C)C)C=CC#CC3=CC=CC=C3C(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(C(CCC2)(C)C)/C=C/C#CC3=CC=CC=C3C(=O)[O-]

InChI

InChI=1S/C26H26O2/c1-19-14-16-21(17-15-19)22-12-8-18-26(2,3)24(22)13-7-5-10-20-9-4-6-11-23(20)25(27)28/h4,6-7,9,11,13-17H,8,12,18H2,1-3H3,(H,27,28)/p-1/b13-7+