3-[(3-ethyladamantan-1-yl)oxy]propan-1-ol

• ChemBase ID: 60136
• Molecular Formular: C15H26O2
• Molecular Mass: 238.36574
• Monoisotopic Mass: 238.19328007
• SMILES: C1C2CC3(CC1(CC(C2)C3)CC)OCCCO
• Canonical SMILES: OCCCOC12CC3CC(C1)CC(C2)(C3)CC
• InChI: InChI=1S/C15H26O2/c1-2-14-7-12-6-13(8-14)10-15(9-12,11-14)17-5-3-4-16/h12-13,16H,2-11H2,1H3
• InChIKey: GXKSHEYJWHDGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103275
• PubChem SID: 162025877
• PubChem CID: 53216182

CALCULATED PROPERTIES

• Acid pKa: 15.899669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3304293
• LogD (pH = 7.4): 2.3304293
• Log P: 2.3304293
• Molar Refractivity: 68.8631 cm^3
• Polarizability: 27.480394 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false