2-(2-methoxy-4-methylphenoxy)propanoic acid

• ChemBase ID: 114150
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: O(c1c(cc(cc1)C)OC)C(C(=O)O)C
• Canonical SMILES: COc1cc(C)ccc1OC(C(=O)O)C
• InChI: InChI=1S/C11H14O4/c1-7-4-5-9(10(6-7)14-3)15-8(2)11(12)13/h4-6,8H,1-3H3,(H,12,13)
• InChIKey: OQNXISSMDJEBLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-4-methylphenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-methoxy-4-methylphenoxy)propanoic acid
• Synonyms: 2-(2-methoxy-4-methylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09817183
• PubChem SID: 162100653
• PubChem CID: 18070666

CALCULATED PROPERTIES

• Acid pKa: 3.6500127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37098393
• LogD (pH = 7.4): -1.1068537
• Log P: 2.2180722
• Molar Refractivity: 54.6041 cm^3
• Polarizability: 21.355658 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.86974

Product Information

• Purity: 95+%