4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 304515
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: c1(c(c(c2c(c1C)C(=O)C(C2)(C)C)O)C)CCO
• Canonical SMILES: OCCc1c(C)c2c(c(c1C)O)CC(C2=O)(C)C
• InChI: InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3
• InChIKey: IWRJCMQFEMXOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
• Synonyms: Onitin

Database IDs

• CAS Number: 53823-02-2

CALCULATED PROPERTIES

• Acid pKa: 9.591299
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1801105
• LogD (pH = 7.4): 3.1773748
• Log P: 3.1801455
• Molar Refractivity: 72.4354 cm^3
• Polarizability: 27.21286 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder