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

Systemtic Name: 4-[(E)-4-(2-acetyloxy-6,6-dimethyl-cyclohexen-1-yl)but-3-en-1-ynyl]benzoate Openeye Name: 4-[(E)-4-(2-acetoxy-6,6-dimethyl-cyclohexen-1-yl)but-3-en-1-ynyl]benzoate CAS Name: 4-[(E)-4-(2-acetyloxy-6,6-dimethyl-1-cyclohexenyl)but-3-en-1-ynyl]benzoate IUPAC Name: 4-[(E)-4-(2-acetyloxy-6,6-dimethylcyclohexen-1-yl)but-3-en-1-ynyl]benzoate Traditional Name: 4-[(E)-4-(2-acetoxy-6,6-dimethyl-cyclohexen-1-yl)but-3-en-1-ynyl]benzoate Formula: C21H21O4- MolecularWeight: 337.38904

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C(CCC1)(C)C)C=CC#CC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

CC(=O)OC1=C(C(CCC1)(C)C)/C=C/C#CC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C21H22O4/c1-15(22)25-19-9-6-14-21(2,3)18(19)8-5-4-7-16-10-12-17(13-11-16)20(23)24/h5,8,10-13H,6,9,14H2,1-3H3,(H,23,24)/p-1/b8-5+