(3-methylidene-4-oxobutyl)phosphonic acid

• ChemBase ID: 2909
• Molecular Formular: C5H9O4P
• Molecular Mass: 164.096321
• Monoisotopic Mass: 164.0238454
• SMILES: OP(=O)(O)CCC(=C)C=O
• Canonical SMILES: O=CC(=C)CCP(=O)(O)O
• InChI: InChI=1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)
• InChIKey: UBLMBCUBDKMVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylidene-4-oxobutyl)phosphonic acid
• IUPAC Traditional name: C5H9O4P
• Synonyms: (3-Formyl-but-3-Enyl)-Phosphonic Acid

Database IDs

• PubChem SID: 46509067; 160966356
• PubChem CID: 4628690

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8049979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3126748
• LogD (pH = 7.4): -3.381616
• Log P: -1.0234351
• Molar Refractivity: 36.2933 cm^3
• Polarizability: 14.130461 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.85
• LOG S: -1.03
• Solubility (Water): 1.54e+01 g/l

DETAILS

DrugBank - DB03211

Drug information: experimental