Molecule ID: 51548329

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

Description: The molecule is a monocarboxylic acid anion that is the conjugate base of valerenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a valerenic acid.

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-1][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)/p-1/b11-8+/t9-,12+,13-/m1/s1

Molecular Properties:
- Polar Surface Area: 40.1 Ų
- LogP: 3.9