Molecule ID: 122391231

IUPAC Name: (Z)-5-(2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-enoic acid

Description: The molecule is a sesquiterpenoid that is alpha-bergamotene in which one of the methyl groups attached to the exocyclic C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as a plant metabolite and an insecticide. It is a bridged compound, an alpha,beta-unsaturated monocarboxylic acid and a sesquiterpenoid. It derives from an alpha-bergamotene.

SMILES: CC1=CCC2CC1C2(C)CC/C=C(/C)C(=O)O

SELFIES: [C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5-

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 3.5