3-(1,3,3-trihydroxypropoxy)propane-1,2-diol

• ChemBase ID: 109857
• Molecular Formular: C6H14O6
• Molecular Mass: 182.17176
• Monoisotopic Mass: 182.07903817
• SMILES: OCC(O)COC(O)CC(O)O
• Canonical SMILES: OCC(COC(CC(O)O)O)O
• InChI: InChI=1S/C6H14O6/c7-2-4(8)3-12-6(11)1-5(9)10/h4-11H,1-3H2
• InChIKey: RRTDVFMNYMZDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3,3-trihydroxypropoxy)propane-1,2-diol
• IUPAC Traditional name: 3-(1,3,3-trihydroxypropoxy)propane-1,2-diol
• Synonyms: MALONALDEHYDE GLYCERYL DIACETAL

Database IDs

• PubChem SID: 162106327
• PubChem CID: 44135618

CALCULATED PROPERTIES

• Acid pKa: 12.039632
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.6820128
• LogD (pH = 7.4): -2.6820226
• Log P: -2.6820126
• Molar Refractivity: 38.0712 cm^3
• Polarizability: 15.840408 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212810

MP Biomedicals Rare Chemical collection