(-)-Valerenic Acid

Chemical Information
Valerenic acid 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 volatile oil component, a sedative, a GABA modulator and a plant metabolite. It is a monocarboxylic acid, a sesquiterpenoid and a carbobicyclic compound. It is a conjugate acid of a valerenate.
| CAS Number | 3569-10-6 |
| PubChem CID | 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 |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 |
| XLogP | 3.2 |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 390 |
| Property | Value |
|---|---|
| Molecular Weight | 234.33 |
| XLogP3 | 3.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 234.161979940 |
| Monoisotopic Mass | 234.161979940 |
| Topological Polar Surface Area | 37.3 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 390 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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