3,3,4-trimethylpentane-1,4-diol

• ChemBase ID: 80312
• Molecular Formular: C8H18O2
• Molecular Mass: 146.22732
• Monoisotopic Mass: 146.13067982
• SMILES: OC(C(CCO)(C)C)(C)C
• Canonical SMILES: OCCC(C(O)(C)C)(C)C
• InChI: InChI=1S/C8H18O2/c1-7(2,5-6-9)8(3,4)10/h9-10H,5-6H2,1-4H3
• InChIKey: XSVKRMZQGLKDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4-trimethylpentane-1,4-diol
• IUPAC Traditional name: 3,3,4-trimethylpentane-1,4-diol
• Synonyms: 3,3,4-trimethyl-1,4-pentanediol

Database IDs

• MDL Number: MFCD00497943
• PubChem SID: 162067432
• PubChem CID: 736454

CALCULATED PROPERTIES

• Acid pKa: 14.788383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8087687
• LogD (pH = 7.4): 0.8087687
• Log P: 0.8087687
• Molar Refractivity: 41.9903 cm^3
• Polarizability: 16.702343 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true