4-ethyl-7-hydroxy-3-methyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 279576
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(=O)c2c(C(C1)C)c(ccc2O)CC
• Canonical SMILES: CCc1ccc(c2c1C(C)CC2=O)O
• InChI: InChI=1S/C12H14O2/c1-3-8-4-5-9(13)12-10(14)6-7(2)11(8)12/h4-5,7,13H,3,6H2,1-2H3
• InChIKey: LRPHEGCBKXMDQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-hydroxy-3-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 4-ethyl-7-hydroxy-3-methyl-2,3-dihydroinden-1-one
• Synonyms: 4-ethyl-7-hydroxy-3-methylindan-1-one

Database IDs

• MDL Number: MFCD08444561
• PubChem SID: 164335486
• PubChem CID: 16228044

CALCULATED PROPERTIES

• Acid pKa: 8.893222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4278255
• LogD (pH = 7.4): 3.4143662
• Log P: 3.4279997
• Molar Refractivity: 55.8974 cm^3
• Polarizability: 21.222477 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.597

Product Information

• Purity: 95%