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

Systemtic Name: 4-[(E)-4-(2-methyl-6-propanoyloxy-cyclohexen-1-yl)but-3-en-1-ynyl]benzoic acid Openeye Name: 4-[(E)-4-(2-methyl-6-propanoyloxy-cyclohexen-1-yl)but-3-en-1-ynyl]benzoic acid CAS Name: 4-[(E)-4-[2-methyl-6-(1-oxopropoxy)-1-cyclohexenyl]but-3-en-1-ynyl]benzoic acid IUPAC Name: 4-[(E)-4-(2-methyl-6-propanoyloxycyclohexen-1-yl)but-3-en-1-ynyl]benzoic acid Traditional Name: 4-[(E)-4-(2-methyl-6-propionyloxy-cyclohexen-1-yl)but-3-en-1-ynyl]benzoic acid Formula: C21H22O4 MolecularWeight: 338.39698

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1CCCC(=C1C=CC#CC2=CC=C(C=C2)C(=O)O)C

Isomeric SMILES

CCC(=O)OC1CCCC(=C1/C=C/C#CC2=CC=C(C=C2)C(=O)O)C

InChI

InChI=1S/C21H22O4/c1-3-20(22)25-19-10-6-7-15(2)18(19)9-5-4-8-16-11-13-17(14-12-16)21(23)24/h5,9,11-14,19H,3,6-7,10H2,1-2H3,(H,23,24)/b9-5+