3,5-dimethyladamantan-1-ol

• ChemBase ID: 58515
• Molecular Formular: C12H20O
• Molecular Mass: 180.2866
• Monoisotopic Mass: 180.15141526
• SMILES: C1C2(CC3(CC1(CC(C2)C3)C)O)C
• Canonical SMILES: CC12CC3CC(C1)(C)CC(C2)(C3)O
• InChI: InChI=1S/C12H20O/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9,13H,3-8H2,1-2H3
• InChIKey: LBWCITVBZLTEKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyladamantan-1-ol
• IUPAC Traditional name: 3,5-dimethyladamantan-1-ol
• Synonyms: 3,5-Dimethyladamantan-1-ol

Database IDs

• CAS Number: 707-37-9
• MDL Number: MFCD00074775
• PubChem SID: 162063278
• PubChem CID: 265793

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1729233
• LogD (pH = 7.4): 2.1729236
• Log P: 2.1729236
• Molar Refractivity: 52.8283 cm^3
• Polarizability: 21.266855 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false