2-(3-phenylpropyl)-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 248030
• Molecular Formular: C18H20O
• Molecular Mass: 252.3508
• Monoisotopic Mass: 252.15141526
• SMILES: c12C(C(Cc1cccc2)CCCc1ccccc1)O
• Canonical SMILES: OC1C(CCCc2ccccc2)Cc2c1cccc2
• InChI: InChI=1S/C18H20O/c19-18-16(13-15-10-4-5-12-17(15)18)11-6-9-14-7-2-1-3-8-14/h1-5,7-8,10,12,16,18-19H,6,9,11,13H2
• InChIKey: DNGBDWCAKAQUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 2-(3-phenylpropyl)-2,3-dihydro-1H-inden-1-ol
• Synonyms: 2-(3-phenylpropyl)-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD16517683
• PubChem SID: 164303940
• PubChem CID: 61750545

CALCULATED PROPERTIES

• Acid pKa: 14.21599
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.582603
• LogD (pH = 7.4): 4.582603
• Log P: 4.582603
• Molar Refractivity: 78.8243 cm^3
• Polarizability: 30.76063 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.513

Product Information

• Purity: 95%