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3569-10-6

3569-10-6 structural image
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
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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.