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

• ChemBase ID: 247396
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: C1(c2ccc(cc2)OC)CC(O)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1CCCCC(C1)O
• InChI: InChI=1S/C14H20O2/c1-16-14-8-6-11(7-9-14)12-4-2-3-5-13(15)10-12/h6-9,12-13,15H,2-5,10H2,1H3
• InChIKey: KMIGTSIRDDDLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20341338
• PubChem SID: 164303306
• PubChem CID: 64513009

CALCULATED PROPERTIES

• Acid pKa: 15.241639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.988414
• LogD (pH = 7.4): 2.9884138
• Log P: 2.988414
• Molar Refractivity: 64.9833 cm^3
• Polarizability: 25.551651 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.153

Product Information

• Purity: 95%