3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoic acid

• ChemBase ID: 800310
• Molecular Formular: C10H18O6
• Molecular Mass: 234.24632
• Monoisotopic Mass: 234.1103383
• SMILES: C(=O)(CCOCCOCCC(=O)OCC)O
• Canonical SMILES: CCOC(=O)CCOCCOCCC(=O)O
• InChI: InChI=1S/C10H18O6/c1-2-16-10(13)4-6-15-8-7-14-5-3-9(11)12/h2-8H2,1H3,(H,11,12)
• InChIKey: KEGUKRRJONEXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886362-90-9

CALCULATED PROPERTIES

• Acid pKa: 4.3560762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1619823
• LogD (pH = 7.4): -2.9111996
• Log P: 0.010268027
• Molar Refractivity: 55.1417 cm^3
• Polarizability: 21.978455 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%