3-(2-methoxy-4-methylphenoxy)propanoic acid

• ChemBase ID: 262738
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(CCOc1c(cc(cc1)C)OC)O
• Canonical SMILES: COc1cc(C)ccc1OCCC(=O)O
• InChI: InChI=1S/C11H14O4/c1-8-3-4-9(10(7-8)14-2)15-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
• InChIKey: HGDXOMWDJUKJPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-4-methylphenoxy)propanoic acid
• IUPAC Traditional name: 3-(2-methoxy-4-methylphenoxy)propanoic acid
• Synonyms: 3-(2-methoxy-4-methylphenoxy)propanoic acid

Database IDs

• MDL Number: MFCD09811475
• PubChem SID: 164318648
• PubChem CID: 20114228

CALCULATED PROPERTIES

• Acid pKa: 4.0852323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45847705
• LogD (pH = 7.4): -1.2218428
• Log P: 1.8863207
• Molar Refractivity: 54.8096 cm^3
• Polarizability: 21.356241 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.848

Product Information

• Purity: 95%