2-[(3-methoxyphenyl)methoxy]propanoic acid

• ChemBase ID: 257471
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(C(OCc1cc(OC)ccc1)C)O
• Canonical SMILES: COc1cccc(c1)COC(C(=O)O)C
• InChI: InChI=1S/C11H14O4/c1-8(11(12)13)15-7-9-4-3-5-10(6-9)14-2/h3-6,8H,7H2,1-2H3,(H,12,13)
• InChIKey: XWFWSKGMKJMPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methoxy]propanoic acid
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methoxy]propanoic acid
• Synonyms: 2-[(3-methoxybenzyl)oxy]propanoic acid

Database IDs

• MDL Number: MFCD09935962
• PubChem SID: 164313381
• PubChem CID: 24697228

CALCULATED PROPERTIES

• Acid pKa: 3.7431927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.018976346
• LogD (pH = 7.4): -1.5494537
• Log P: 1.7380989
• Molar Refractivity: 54.6668 cm^3
• Polarizability: 21.43919 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.938

Product Information

• Purity: 95%