4-[4-(2-methoxyethyl)phenoxy]butanoic acid

• ChemBase ID: 271087
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: C(=O)(O)CCCOc1ccc(cc1)CCOC
• Canonical SMILES: COCCc1ccc(cc1)OCCCC(=O)O
• InChI: InChI=1S/C13H18O4/c1-16-10-8-11-4-6-12(7-5-11)17-9-2-3-13(14)15/h4-7H,2-3,8-10H2,1H3,(H,14,15)
• InChIKey: WFFRLSRZHMIYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyethyl)phenoxy]butanoic acid
• IUPAC Traditional name: 4-[4-(2-methoxyethyl)phenoxy]butanoic acid
• Synonyms: 4-[4-(2-methoxyethyl)phenoxy]butanoic acid

Database IDs

• MDL Number: MFCD11647674
• PubChem SID: 164326997
• PubChem CID: 43169586

CALCULATED PROPERTIES

• Acid pKa: 4.1840024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64983267
• LogD (pH = 7.4): -1.0606077
• Log P: 1.9836698
• Molar Refractivity: 64.3823 cm^3
• Polarizability: 25.035496 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%