7-hydroxy-3,4,6-trimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 279579
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c12C(=O)CC(c1c(cc(c2O)C)C)C
• Canonical SMILES: O=C1CC(c2c1c(O)c(cc2C)C)C
• InChI: InChI=1S/C12H14O2/c1-6-4-8(3)12(14)11-9(13)5-7(2)10(6)11/h4,7,14H,5H2,1-3H3
• InChIKey: YVJNWUQZZCVEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-3,4,6-trimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-hydroxy-3,4,6-trimethyl-2,3-dihydroinden-1-one
• Synonyms: 7-hydroxy-3,4,6-trimethylindan-1-one

Database IDs

• MDL Number: MFCD08444565
• PubChem SID: 164335489
• PubChem CID: 16228048

CALCULATED PROPERTIES

• Acid pKa: 9.298891
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.496784
• LogD (pH = 7.4): 3.491441
• Log P: 3.4968526
• Molar Refractivity: 56.3376 cm^3
• Polarizability: 21.146856 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.517

Product Information

• Purity: 95%