3,3,5-trimethylhexan-2-ol

• ChemBase ID: 83532
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: OC(C(CC(C)C)(C)C)C
• Canonical SMILES: CC(CC(C(O)C)(C)C)C
• InChI: InChI=1S/C9H20O/c1-7(2)6-9(4,5)8(3)10/h7-8,10H,6H2,1-5H3
• InChIKey: PNCCXTCWYPQYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5-trimethylhexan-2-ol
• IUPAC Traditional name: 3,3,5-trimethylhexan-2-ol
• Synonyms: 3,3,5-trimethylhexan-2-ol

Database IDs

• MDL Number: MFCD00101279
• PubChem SID: 162070649
• PubChem CID: 2780462

CALCULATED PROPERTIES

• Acid pKa: 18.779469
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6964583
• LogD (pH = 7.4): 2.6964583
• Log P: 2.6964583
• Molar Refractivity: 44.573 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true