2-[(3-ethyladamantan-1-yl)oxy]ethan-1-ol

• ChemBase ID: 60130
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: C1C2CC3(CC1CC(C2)(C3)CC)OCCO
• Canonical SMILES: OCCOC12CC3CC(C1)CC(C2)(C3)CC
• InChI: InChI=1S/C14H24O2/c1-2-13-6-11-5-12(7-13)9-14(8-11,10-13)16-4-3-15/h11-12,15H,2-10H2,1H3
• InChIKey: UREAHLMKOYWUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyladamantan-1-yl)oxy]ethan-1-ol
• IUPAC Traditional name: 2-[(3-ethyladamantan-1-yl)oxy]ethanol
• Synonyms: 2-[(3-Ethyl-1-adamantyl)oxy]ethanol

Database IDs

• MDL Number: MFCD19103272
• PubChem SID: 162025871
• PubChem CID: 53216180

CALCULATED PROPERTIES

• Acid pKa: 15.119872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2704697
• LogD (pH = 7.4): 2.2704697
• Log P: 2.2704697
• Molar Refractivity: 63.9977 cm^3
• Polarizability: 25.63835 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false