3569-10-6
Product Name:
VALERENIC ACID
Formula:
C15H22O2
Synonyms:
(2E)-3-[(4S,7R,7aR)-2,4,5,6,7,7a-Hexadydro-3,7-dimethyl- 1H-inden-4-yl]-2-methyl-2-propenoic acid
Inquiry
COMPUTED DESCRIPTORS
Molecular Weight | 234.33 g/mol |
---|---|
XLogP3 | 3.2 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 2 |
Exact Mass | 234.161979940 g/mol |
Monoisotopic Mass | 234.161979940 g/mol |
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 |
PRODUCT INTRODUCTION
description
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 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.