3-ethyladamantan-1-ol

• ChemBase ID: 59353
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: C1C2CC3(CC1(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C12H20O/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10,13H,2-8H2,1H3
• InChIKey: LJFGNNHKXSJWFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyladamantan-1-ol
• IUPAC Traditional name: 3-ethyladamantan-1-ol
• Synonyms: 3-Ethyladamantan-1-ol

Database IDs

• MDL Number: MFCD02042261
• PubChem SID: 162064116
• PubChem CID: 3472936

CALCULATED PROPERTIES

• Acid pKa: 19.994421
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3174448
• LogD (pH = 7.4): 2.317445
• Log P: 2.317445
• Molar Refractivity: 52.9542 cm^3
• Polarizability: 21.266855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false