2-hydroxy-5,5-dimethyl-2,5-dihydro-1,2$l^{5}-oxaphosphol-2-one

• ChemBase ID: 83393
• Molecular Formular: C5H9O3P
• Molecular Mass: 148.096921
• Monoisotopic Mass: 148.02893078
• SMILES: P1(=O)(OC(C)(C)C=C1)O
• Canonical SMILES: CC1(C)C=CP(=O)(O1)O
• InChI: InChI=1S/C5H9O3P/c1-5(2)3-4-9(6,7)8-5/h3-4H,1-2H3,(H,6,7)
• InChIKey: BPJODSLPXVSHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5,5-dimethyl-2,5-dihydro-1,2$l^{5}-oxaphosphol-2-one
• IUPAC Traditional name: 2-hydroxy-5,5-dimethyl-1,2$l^{5}-oxaphosphol-2-one
• Synonyms: 2-hydroxy-5,5-dimethyl-2,5-dihydro-1,2lambda~5~-oxaphosphol-2-one

Database IDs

• MDL Number: MFCD00831197
• PubChem SID: 162070511
• PubChem CID: 2780218

CALCULATED PROPERTIES

• Acid pKa: 3.4692886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7569208
• LogD (pH = 7.4): -2.2027776
• Log P: 0.09291423
• Molar Refractivity: 34.0612 cm^3
• Polarizability: 13.491713 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true