3-(4-acetyl-2-methoxyphenoxy)propanoic acid

• ChemBase ID: 260072
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(cc(c(cc1)OCCC(=O)O)OC)C(=O)C
• Canonical SMILES: COc1cc(ccc1OCCC(=O)O)C(=O)C
• InChI: InChI=1S/C12H14O5/c1-8(13)9-3-4-10(11(7-9)16-2)17-6-5-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)
• InChIKey: GZCAZDATCFYBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetyl-2-methoxyphenoxy)propanoic acid
• IUPAC Traditional name: 3-(4-acetyl-2-methoxyphenoxy)propanoic acid
• Synonyms: 3-(4-acetyl-2-methoxyphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09046112
• PubChem SID: 164315982
• PubChem CID: 16773749

CALCULATED PROPERTIES

• Acid pKa: 3.4768384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0833839
• LogD (pH = 7.4): -2.4516273
• Log P: 0.9305468
• Molar Refractivity: 60.1712 cm^3
• Polarizability: 23.362764 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.893

Product Information

• Purity: 95%