4-oxo-4-(3,4,5-trimethoxyphenyl)butanoic acid

• ChemBase ID: 247745
• Molecular Formular: C13H16O6
• Molecular Mass: 268.26254
• Monoisotopic Mass: 268.09468823
• SMILES: c1(c(cc(cc1OC)C(=O)CCC(=O)O)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)CCC(=O)O
• InChI: InChI=1S/C13H16O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h6-7H,4-5H2,1-3H3,(H,15,16)
• InChIKey: VBPGSDAYADHUML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-(3,4,5-trimethoxyphenyl)butanoic acid
• IUPAC Traditional name: 4-oxo-4-(3,4,5-trimethoxyphenyl)butanoic acid
• Synonyms: 4-oxo-4-(3,4,5-trimethoxyphenyl)butanoic acid

Database IDs

• MDL Number: MFCD02987265
• PubChem SID: 164303655
• PubChem CID: 290094

CALCULATED PROPERTIES

• Acid pKa: 3.4130437
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1923534
• LogD (pH = 7.4): -2.5168393
• Log P: 0.8827423
• Molar Refractivity: 66.7437 cm^3
• Polarizability: 25.916567 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%