2-ethyl-2-methylpropane-1,3-diol

• ChemBase ID: 85266
• Molecular Formular: C6H14O2
• Molecular Mass: 118.17416
• Monoisotopic Mass: 118.09937969
• SMILES: OCC(CO)(CC)C
• Canonical SMILES: CCC(CO)(CO)C
• InChI: InChI=1S/C6H14O2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3
• InChIKey: VNAWKNVDKFZFSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-methylpropane-1,3-diol
• IUPAC Traditional name: 2-ethyl-2-methylpropane-1,3-diol
• Synonyms: 2-Ethyl-2-methyl-1,3-propanediol

Database IDs

• MDL Number: MFCD00004693
• PubChem SID: 162072382
• PubChem CID: 66169

CALCULATED PROPERTIES

• Acid pKa: 14.748203
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.26752445
• LogD (pH = 7.4): 0.26752445
• Log P: 0.26752445
• Molar Refractivity: 32.7793 cm^3
• Polarizability: 13.0251875 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true