3-[(4-methoxyphenyl)methoxy]propanoic acid

• ChemBase ID: 277009
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(CCOCc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)COCCC(=O)O
• InChI: InChI=1S/C11H14O4/c1-14-10-4-2-9(3-5-10)8-15-7-6-11(12)13/h2-5H,6-8H2,1H3,(H,12,13)
• InChIKey: GBHNOACOBCFCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methoxy]propanoic acid
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methoxy]propanoic acid
• Synonyms: 3-[(4-methoxyphenyl)methoxy]propanoic acid

Database IDs

• MDL Number: MFCD11147543
• PubChem SID: 164332919
• PubChem CID: 23643382

CALCULATED PROPERTIES

• Acid pKa: 3.9789157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12338734
• LogD (pH = 7.4): -1.764691
• Log P: 1.4063473
• Molar Refractivity: 54.8723 cm^3
• Polarizability: 21.439156 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%