4-[(E)-4-[3,3-dimethyl-6-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate

Systemtic Name: 4-[(E)-4-[3,3-dimethyl-6-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate Openeye Name: 4-[(E)-4-[3,3-dimethyl-6-(p-tolyl)cyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate CAS Name: 4-[(E)-4-[3,3-dimethyl-6-(4-methylphenyl)-1-cyclohexa-1,5-dienyl]but-3-en-1-ynyl]benzoate IUPAC Name: 4-[(E)-4-[3,3-dimethyl-6-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate Traditional Name: 4-[(E)-4-[3,3-dimethyl-6-(p-tolyl)cyclohexa-1,5-dien-1-yl]but-3-en-1-ynyl]benzoate Formula: C26H23O2- MolecularWeight: 367.45962

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CCC(C=C2C=CC#CC3=CC=C(C=C3)C(=O)[O-])(C)C

Isomeric SMILES

CC1=CC=C(C=C1)C2=CCC(C=C2/C=C/C#CC3=CC=C(C=C3)C(=O)[O-])(C)C

InChI

InChI=1S/C26H24O2/c1-19-8-12-21(13-9-19)24-16-17-26(2,3)18-23(24)7-5-4-6-20-10-14-22(15-11-20)25(27)28/h5,7-16,18H,17H2,1-3H3,(H,27,28)/p-1/b7-5+