4-(4-acetyl-2-methoxyphenoxy)butanoic acid

• ChemBase ID: 258662
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: c1(cc(c(cc1)OCCCC(=O)O)OC)C(=O)C
• Canonical SMILES: COc1cc(ccc1OCCCC(=O)O)C(=O)C
• InChI: InChI=1S/C13H16O5/c1-9(14)10-5-6-11(12(8-10)17-2)18-7-3-4-13(15)16/h5-6,8H,3-4,7H2,1-2H3,(H,15,16)
• InChIKey: AJSDTGPNCVIIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetyl-2-methoxyphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-acetyl-2-methoxyphenoxy)butanoic acid
• Synonyms: 4-(4-acetyl-2-methoxyphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD09806642
• PubChem SID: 164314572
• PubChem CID: 24688413

CALCULATED PROPERTIES

• Acid pKa: 3.7573571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5241817
• LogD (pH = 7.4): -2.06224
• Log P: 1.219208
• Molar Refractivity: 64.9262 cm^3
• Polarizability: 25.1911 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.321

Product Information

• Purity: 95%