3,3-dimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 263337
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(c2c(C(=O)C1)cccc2)(C)C
• Canonical SMILES: O=C1CC(c2c1cccc2)(C)C
• InChI: InChI=1S/C11H12O/c1-11(2)7-10(12)8-5-3-4-6-9(8)11/h3-6H,7H2,1-2H3
• InChIKey: QWZAOSKLFKAEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3,3-dimethyl-2H-inden-1-one
• Synonyms: 3,3-dimethyl-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD01846169
• PubChem SID: 164319247
• PubChem CID: 304628

CALCULATED PROPERTIES

• Acid pKa: 17.23203
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4236221
• LogD (pH = 7.4): 2.4236221
• Log P: 2.4236221
• Molar Refractivity: 48.7494 cm^3
• Polarizability: 18.868973 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%