2-(4-methoxyphenoxy)butanoic acid

• ChemBase ID: 25705
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(C(Oc1ccc(cc1)OC)CC)O
• Canonical SMILES: CCC(C(=O)O)Oc1ccc(cc1)OC
• InChI: InChI=1S/C11H14O4/c1-3-10(11(12)13)15-9-6-4-8(14-2)5-7-9/h4-7,10H,3H2,1-2H3,(H,12,13)
• InChIKey: AQYSEMOXZAZTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenoxy)butanoic acid
• IUPAC Traditional name: 2-(4-methoxyphenoxy)butanoic acid
• Synonyms: 2-(4-Methoxyphenoxy)butanoic acid

Database IDs

• MDL Number: MFCD01910039
• PubChem SID: 160989012
• PubChem CID: 4737521

CALCULATED PROPERTIES

• Acid pKa: 3.5860817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3183917
• LogD (pH = 7.4): -1.1206727
• Log P: 2.2271733
• Molar Refractivity: 54.0869 cm^3
• Polarizability: 21.4279 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false