4-(adamantan-1-yl)-2-methylphenol

• ChemBase ID: 84961
• Molecular Formular: C17H22O
• Molecular Mass: 242.35598
• Monoisotopic Mass: 242.16706532
• SMILES: Oc1c(cc(cc1)C12CC3CC(C1)CC(C2)C3)C
• Canonical SMILES: Oc1ccc(cc1C)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C17H22O/c1-11-4-15(2-3-16(11)18)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,18H,5-10H2,1H3
• InChIKey: PAOSMTQZMCUXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-2-methylphenol
• IUPAC Traditional name: 4-(adamantan-1-yl)-2-methylphenol
• Synonyms: 4-(1-adamantyl)-2-methylphenol

Database IDs

• MDL Number: MFCD00220387
• PubChem SID: 162072077
• PubChem CID: 2795021

CALCULATED PROPERTIES

• Acid pKa: 10.56152
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.53174
• LogD (pH = 7.4): 4.531446
• Log P: 4.5317435
• Molar Refractivity: 73.7882 cm^3
• Polarizability: 28.867384 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true