4-[4-(benzyloxy)phenyl]oxan-4-ol

• ChemBase ID: 278346
• Molecular Formular: C18H20O3
• Molecular Mass: 284.3496
• Monoisotopic Mass: 284.1412445
• SMILES: C1(c2ccc(OCc3ccccc3)cc2)(CCOCC1)O
• Canonical SMILES: OC1(CCOCC1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C18H20O3/c19-18(10-12-20-13-11-18)16-6-8-17(9-7-16)21-14-15-4-2-1-3-5-15/h1-9,19H,10-14H2
• InChIKey: ZWXVMKDHCGJEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)phenyl]oxan-4-ol
• IUPAC Traditional name: 4-[4-(benzyloxy)phenyl]oxan-4-ol
• Synonyms: 4-[4-(benzyloxy)phenyl]oxan-4-ol

Database IDs

• MDL Number: MFCD19982546
• PubChem SID: 164334256
• PubChem CID: 22737351

CALCULATED PROPERTIES

• Acid pKa: 13.937096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6576526
• LogD (pH = 7.4): 2.6576526
• Log P: 2.6576526
• Molar Refractivity: 82.3148 cm^3
• Polarizability: 32.222996 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.413

Product Information

• Purity: 95%