dimethyl (2-hydroxypropan-2-yl)phosphonate

• ChemBase ID: 83635
• Molecular Formular: C5H13O4P
• Molecular Mass: 168.128081
• Monoisotopic Mass: 168.05514553
• SMILES: P(=O)(C(O)(C)C)(OC)OC
• Canonical SMILES: COP(=O)(C(O)(C)C)OC
• InChI: InChI=1S/C5H13O4P/c1-5(2,6)10(7,8-3)9-4/h6H,1-4H3
• InChIKey: XKBAMTNWFFDMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (2-hydroxypropan-2-yl)phosphonate
• IUPAC Traditional name: dimethyl 2-hydroxypropan-2-ylphosphonate
• Synonyms: dimethyl (1-hydroxy-1-methylethyl)phosphonate

Database IDs

• MDL Number: MFCD00463188
• PubChem SID: 162070752
• PubChem CID: 2780645

CALCULATED PROPERTIES

• Acid pKa: 12.529342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13106838
• LogD (pH = 7.4): 0.13106519
• Log P: 0.13106842
• Molar Refractivity: 37.4799 cm^3
• Polarizability: 15.372693 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true