2-(3-ethyladamantan-1-yl)ethan-1-ol

• ChemBase ID: 60138
• Molecular Formular: C14H24O
• Molecular Mass: 208.33976
• Monoisotopic Mass: 208.18271539
• SMILES: C1C2CC3(CC1CC(C2)(C3)CC)CCO
• Canonical SMILES: OCCC12CC3CC(C1)CC(C2)(C3)CC
• InChI: InChI=1S/C14H24O/c1-2-13-6-11-5-12(7-13)9-14(8-11,10-13)3-4-15/h11-12,15H,2-10H2,1H3
• InChIKey: ABXXDSJSUSJJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103276
• PubChem SID: 162025879
• PubChem CID: 53216183

CALCULATED PROPERTIES

• Acid pKa: 17.427402
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9405894
• LogD (pH = 7.4): 2.9405894
• Log P: 2.9405894
• Molar Refractivity: 62.2769 cm^3
• Polarizability: 24.95578 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false