(2E)-3-(2-hydroxy-5-methylphenyl)-4-phosphonobut-2-enoic acid

• ChemBase ID: 221445
• Molecular Formular: C11H13O6P
• Molecular Mass: 272.191081
• Monoisotopic Mass: 272.04497477
• SMILES: C(=C\C(=O)O)(\c1c(ccc(c1)C)O)/CP(=O)(O)O
• Canonical SMILES: OC(=O)/C=C(\c1cc(C)ccc1O)/CP(=O)(O)O
• InChI: InChI=1S/C11H13O6P/c1-7-2-3-10(12)9(4-7)8(5-11(13)14)6-18(15,16)17/h2-5,12H,6H2,1H3,(H,13,14)(H2,15,16,17)/b8-5-
• InChIKey: IBQLKECLOLEMLF-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-hydroxy-5-methylphenyl)-4-phosphonobut-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-hydroxy-5-methylphenyl)-4-phosphonobut-2-enoic acid

Database IDs

• PubChem SID: 164277355
• PubChem CID: 29147372

CALCULATED PROPERTIES

• Acid pKa: 1.7267183
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.2298148
• LogD (pH = 7.4): -4.819155
• Log P: 0.89168036
• Molar Refractivity: 65.1792 cm^3
• Polarizability: 24.748455 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds