1-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 264075
• Molecular Formular: C14H18O
• Molecular Mass: 202.29212
• Monoisotopic Mass: 202.1357652
• SMILES: c1(C(=O)C(C)(C)C)cc2c(cc1)CCC2
• Canonical SMILES: O=C(C(C)(C)C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C14H18O/c1-14(2,3)13(15)12-8-7-10-5-4-6-11(10)9-12/h7-9H,4-6H2,1-3H3
• InChIKey: MUYOJOIWSYEDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(2,3-dihydro-1H-inden-5-yl)-2,2-dimethylpropan-1-one

Database IDs

• MDL Number: MFCD11105645
• PubChem SID: 164319985
• PubChem CID: 18690820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.338115
• LogD (pH = 7.4): 4.338115
• Log P: 4.338115
• Molar Refractivity: 63.0444 cm^3
• Polarizability: 24.248508 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.831

Product Information

• Purity: 95%