1-(4-hydroxy-7-methyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one

• ChemBase ID: 185906
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(c(c2c(c(c1)C)CCC2)O)C(=O)C
• Canonical SMILES: CC(=O)c1cc(C)c2c(c1O)CCC2
• InChI: InChI=1S/C12H14O2/c1-7-6-11(8(2)13)12(14)10-5-3-4-9(7)10/h6,14H,3-5H2,1-2H3
• InChIKey: XRHRRUJQJXPHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-7-methyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-7-methyl-2,3-dihydro-1H-inden-5-yl)ethanone
• Synonyms: 1-(4-Hydroxy-7-methyl-indan-5-yl)-ethanone

Database IDs

• CAS Number: 175136-13-7
• PubChem SID: 164241816
• PubChem CID: 929182

CALCULATED PROPERTIES

• Acid pKa: 9.850605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3984158
• LogD (pH = 7.4): 3.3969088
• Log P: 3.3984349
• Molar Refractivity: 56.3641 cm^3
• Polarizability: 21.070559 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Classification: Derivatives & analogs of Natural Compounds