Molecule ID: 134716637

IUPAC Name: (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylate

Description: The molecule is a monocarboxylic acid anion resulting forom the deprotonation of the caroxy group of zealexin A1. The major speciess at pH 7.3. It has a role as a phytoalexin. It is a conjugate base of a zealexin A1.

SMILES: CC1(C)CCC=C([C@@H]2CC=C(C(=O)[O-])CC2)C1

SELFIES: [C][C][Branch1][C][C][C][C][C][=C][Branch1][S][C@@H1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][Ring1][=Branch2][C][Ring1][S]

InChI: InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/p-1/t11-/m1/s1

Molecular Properties:
- Polar Surface Area: 40.1 Ų
- LogP: 4.3