3-hydroxy-4-(4-methoxyphenoxy)butanoic acid

• ChemBase ID: 31265
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: C(=O)(CC(COc1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)OCC(CC(=O)O)O
• InChI: InChI=1S/C11H14O5/c1-15-9-2-4-10(5-3-9)16-7-8(12)6-11(13)14/h2-5,8,12H,6-7H2,1H3,(H,13,14)
• InChIKey: QJQRGQYPJXMCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(4-methoxyphenoxy)butanoic acid
• IUPAC Traditional name: 3-hydroxy-4-(4-methoxyphenoxy)butanoic acid
• Synonyms: 3-Hydroxy-4-(4-methoxy-phenoxy)-butyric acid

Database IDs

• MDL Number: MFCD07398083
• PubChem SID: 160994572
• PubChem CID: 6494648

CALCULATED PROPERTIES

• Acid pKa: 3.7105935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0460079
• LogD (pH = 7.4): -2.5586102
• Log P: 0.7425644
• Molar Refractivity: 55.7309 cm^3
• Polarizability: 22.093182 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false