4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid

• ChemBase ID: 113216
• Molecular Formular: C13H16O6
• Molecular Mass: 268.26254
• Monoisotopic Mass: 268.09468823
• SMILES: c1(c(cc(c(c1)OC)OC)OC)C(=O)CCC(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1C(=O)CCC(=O)O)OC
• InChI: InChI=1S/C13H16O6/c1-17-10-7-12(19-3)11(18-2)6-8(10)9(14)4-5-13(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
• InChIKey: MCVJECHMYXGLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid
• Synonyms: 4-Oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid

Database IDs

• CAS Number: 31914-19-9
• MDL Number: MFCD00552969
• PubChem SID: 162098023
• PubChem CID: 836554

CALCULATED PROPERTIES

• Acid pKa: 3.408909
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1963099
• LogD (pH = 7.4): -2.5179043
• Log P: 0.8827423
• Molar Refractivity: 66.7437 cm^3
• Polarizability: 25.91613 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.00374

Product Information

• Purity: 95+%