4-[(4-methoxyphenyl)methoxy]butanoic acid

• ChemBase ID: 244364
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(=O)(O)CCCOCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COCCCC(=O)O
• InChI: InChI=1S/C12H16O4/c1-15-11-6-4-10(5-7-11)9-16-8-2-3-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
• InChIKey: MKRKDYALTAAJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11147544
• PubChem SID: 164300274
• PubChem CID: 11299052

CALCULATED PROPERTIES

• Acid pKa: 4.268564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44098496
• LogD (pH = 7.4): -1.2906462
• Log P: 1.6950085
• Molar Refractivity: 59.6273 cm^3
• Polarizability: 23.272404 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.854

Product Information

• Purity: 95%