3-(3,5-dimethoxyphenoxy)propanoic acid

• ChemBase ID: 290182
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: O=C(O)CCOc1cc(OC)cc(OC)c1
• Canonical SMILES: COc1cc(OCCC(=O)O)cc(c1)OC
• InChI: InChI=1S/C11H14O5/c1-14-8-5-9(15-2)7-10(6-8)16-4-3-11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
• InChIKey: RWIPANMPPLQSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethoxyphenoxy)propanoic acid
• IUPAC Traditional name: 3-(3,5-dimethoxyphenoxy)propanoic acid
• Synonyms: 3-(3,5-Dimethoxyphenoxy)propanoic acid

Database IDs

• CAS Number: 854678-45-8
• PubChem SID: 180675713
• PubChem CID: 13297269

CALCULATED PROPERTIES

• Acid pKa: 3.731404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5532374
• LogD (pH = 7.4): -2.0773191
• Log P: 1.2152281
• Molar Refractivity: 56.2316 cm^3
• Polarizability: 22.147554 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%