Molecule ID: 6440940

IUPAC Name: (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

Description: The molecule is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a sedative, a GABA modulator, a plant metabolite and a volatile oil component. It is a sesquiterpenoid, a carbobicyclic compound and a monocarboxylic acid. It is a conjugate acid of a valerenate.

SMILES: CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1

SELFIES: [C][C][=C][C@H1][Branch1][O][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=N][C][C][Ring1][S]

InChI: InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 3.2