{[(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxy}phosphonic acid

• ChemBase ID: 4536
• Molecular Formular: C6H11O6P
• Molecular Mass: 210.121701
• Monoisotopic Mass: 210.0293247
• SMILES: CCCC(=O)/C(=C/OP(=O)(O)O)/O
• Canonical SMILES: CCCC(=O)/C(=C/OP(=O)(O)O)/O
• InChI: InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-
• InChIKey: HEBDCWKDNSCZMW-XQRVVYSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxy}phosphonic acid
• IUPAC Traditional name: [(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxyphosphonic acid
• Synonyms: (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE

Database IDs

• PubChem SID: 99443352; 160967968
• PubChem CID: 46937032

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.364788
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1751883
• LogD (pH = 7.4): -3.1907828
• Log P: 0.24474204
• Molar Refractivity: 44.8884 cm^3
• Polarizability: 17.427624 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.29
• LOG S: -1.41
• Solubility (Water): 8.11e+00 g/l

DETAILS

DrugBank - DB06881

Drug information: experimental