3-[3-(3-ethoxy-3-oxopropoxy)propoxy]propanoic acid

• ChemBase ID: 800312
• Molecular Formular: C11H20O6
• Molecular Mass: 248.2729
• Monoisotopic Mass: 248.12598836
• SMILES: C(=O)(CCOCCCOCCC(=O)OCC)O
• Canonical SMILES: CCOC(=O)CCOCCCOCCC(=O)O
• InChI: InChI=1S/C11H20O6/c1-2-17-11(14)5-9-16-7-3-6-15-8-4-10(12)13/h2-9H2,1H3,(H,12,13)
• InChIKey: DIKOSIAXVQUXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-ethoxy-3-oxopropoxy)propoxy]propanoic acid
• IUPAC Traditional name: 3-[3-(3-ethoxy-3-oxopropoxy)propoxy]propanoic acid
• Synonyms: 3-[3-(2-Ethoxycarbonyl-ethoxy)-propoxy]-propionic acid

Database IDs

• CAS Number: 886362-92-1

CALCULATED PROPERTIES

• Acid pKa: 4.291414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1623563
• LogD (pH = 7.4): -2.8990004
• Log P: 0.070227765
• Molar Refractivity: 60.0071 cm^3
• Polarizability: 23.795784 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%