Molecule ID: 11958248

IUPAC Name: (E)-2-methyl-5-[(1S,5S,6S)-6-methyl-2-methylidene-6-bicyclo[3.1.1]heptanyl]pent-2-enoic acid

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

SMILES: C=C1CC[C@H]2C[C@@H]1[C@@]2(C)CC/C=C(\C)C(=O)O

SELFIES: [C][=C][C][C][C@H1][C][C@@H1][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/h5,12-13H,1,4,6-9H2,2-3H3,(H,16,17)/b11-5+/t12-,13-,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 3.7