bis(propan-2-yl) (2-hydroxypropan-2-yl)phosphonate

• ChemBase ID: 81926
• Molecular Formular: C9H21O4P
• Molecular Mass: 224.234401
• Monoisotopic Mass: 224.11774578
• SMILES: P(=O)(C(O)(C)C)(OC(C)C)OC(C)C
• Canonical SMILES: CC(OP(=O)(C(O)(C)C)OC(C)C)C
• InChI: InChI=1S/C9H21O4P/c1-7(2)12-14(11,9(5,6)10)13-8(3)4/h7-8,10H,1-6H3
• InChIKey: RNKXVPYDSTZDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276019
• PubChem SID: 162069045
• PubChem CID: 389110

CALCULATED PROPERTIES

• Acid pKa: 12.528543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6516255
• LogD (pH = 7.4): 1.6516223
• Log P: 1.6516256
• Molar Refractivity: 55.8147 cm^3
• Polarizability: 22.654222 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true