4-[(E)-4-[2-methyl-6-(phenylcarbonyloxy)cyclohexen-1-yl]but-3-en-1-ynyl]benzoic acid

Systemtic Name: 4-[(E)-4-[2-methyl-6-(phenylcarbonyloxy)cyclohexen-1-yl]but-3-en-1-ynyl]benzoic acid Openeye Name: 4-[(E)-4-(6-benzoyloxy-2-methyl-cyclohexen-1-yl)but-3-en-1-ynyl]benzoic acid CAS Name: 4-[(E)-4-(6-benzoyloxy-2-methyl-1-cyclohexenyl)but-3-en-1-ynyl]benzoic acid IUPAC Name: 4-[(E)-4-(6-benzoyloxy-2-methylcyclohexen-1-yl)but-3-en-1-ynyl]benzoic acid Traditional Name: 4-[(E)-4-(6-benzoyloxy-2-methyl-cyclohexen-1-yl)but-3-en-1-ynyl]benzoic acid Formula: C25H22O4 MolecularWeight: 386.43978

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(CCC1)OC(=O)C2=CC=CC=C2)C=CC#CC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC1=C(C(CCC1)OC(=O)C2=CC=CC=C2)/C=C/C#CC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C25H22O4/c1-18-8-7-13-23(29-25(28)21-10-3-2-4-11-21)22(18)12-6-5-9-19-14-16-20(17-15-19)24(26)27/h2-4,6,10-12,14-17,23H,7-8,13H2,1H3,(H,26,27)/b12-6+