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

• ChemBase ID: 279559
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(=O)(C(Oc1ccc(cc1)CCOC)C)O
• Canonical SMILES: COCCc1ccc(cc1)OC(C(=O)O)C
• InChI: InChI=1S/C12H16O4/c1-9(12(13)14)16-11-5-3-10(4-6-11)7-8-15-2/h3-6,9H,7-8H2,1-2H3,(H,13,14)
• InChIKey: MBGAWBKOCNDAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444522
• PubChem SID: 164335469
• PubChem CID: 16228008

CALCULATED PROPERTIES

• Acid pKa: 3.7265465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25360128
• LogD (pH = 7.4): -1.2678226
• Log P: 2.02676
• Molar Refractivity: 59.4218 cm^3
• Polarizability: 23.200306 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%