4-(2,4-dimethoxyphenyl)butanoic acid

• ChemBase ID: 242724
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1(cc(ccc1CCCC(=O)O)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCCC(=O)O
• InChI: InChI=1S/C12H16O4/c1-15-10-7-6-9(11(8-10)16-2)4-3-5-12(13)14/h6-8H,3-5H2,1-2H3,(H,13,14)
• InChIKey: ULRYTCBBYQNVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethoxyphenyl)butanoic acid
• IUPAC Traditional name: 4-(2,4-dimethoxyphenyl)butanoic acid
• Synonyms: 4-(2,4-dimethoxyphenyl)butanoic acid

Database IDs

• MDL Number: MFCD00796496
• PubChem SID: 164298634
• PubChem CID: 13438264

CALCULATED PROPERTIES

• Acid pKa: 3.9196546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5980325
• LogD (pH = 7.4): -1.018537
• Log P: 2.184789
• Molar Refractivity: 59.494 cm^3
• Polarizability: 23.260271 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%