3-(4-methylphenyl)cycloheptan-1-ol

• ChemBase ID: 246658
• Molecular Formular: C14H20O
• Molecular Mass: 204.308
• Monoisotopic Mass: 204.15141526
• SMILES: C1(c2ccc(cc2)C)CC(O)CCCC1
• Canonical SMILES: OC1CCCCC(C1)c1ccc(cc1)C
• InChI: InChI=1S/C14H20O/c1-11-6-8-12(9-7-11)13-4-2-3-5-14(15)10-13/h6-9,13-15H,2-5,10H2,1H3
• InChIKey: XHLKKNYTLGVDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)cycloheptan-1-ol
• IUPAC Traditional name: 3-(4-methylphenyl)cycloheptan-1-ol
• Synonyms: 3-(4-methylphenyl)cycloheptan-1-ol

Database IDs

• MDL Number: MFCD20341378
• PubChem SID: 164302568
• PubChem CID: 64513705

CALCULATED PROPERTIES

• Acid pKa: 15.241639
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6595066
• LogD (pH = 7.4): 3.6595066
• Log P: 3.6595066
• Molar Refractivity: 63.5613 cm^3
• Polarizability: 24.822592 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.733

Product Information

• Purity: 95%