(2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid

• ChemBase ID: 130111
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: CC1CCC(C2=C(CCC12)C)/C=C(\C)/C(=O)O
• Canonical SMILES: CC1CCC(C2=C(CCC12)C)/C=C(/C(=O)O)\C
• 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+
• InChIKey: FEBNTWHYQKGEIQ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
• IUPAC Traditional name: valerenic acid
• Synonyms: Valerenic acid

Database IDs

• CAS Number: 3569-10-6
• PubChem SID: 162224396
• PubChem CID: 6042891
• CHEBI ID: 9921
• Chemspider ID: 4788689
• Wikipedia Title: Valerenic_acid

CALCULATED PROPERTIES

• Acid pKa: 5.055678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0190434
• LogD (pH = 7.4): 1.2775675
• Log P: 3.5963824
• Molar Refractivity: 70.049 cm^3
• Polarizability: 26.92679 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true