1,3-diethyl 2-[2-(2-methoxyethoxy)ethyl]propanedioate

• ChemBase ID: 245782
• Molecular Formular: C12H22O6
• Molecular Mass: 262.29948
• Monoisotopic Mass: 262.14163842
• SMILES: C(C(=O)OCC)(C(=O)OCC)CCOCCOC
• Canonical SMILES: COCCOCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C12H22O6/c1-4-17-11(13)10(12(14)18-5-2)6-7-16-9-8-15-3/h10H,4-9H2,1-3H3
• InChIKey: KQUKAMFBDQKRHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[2-(2-methoxyethoxy)ethyl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[2-(2-methoxyethoxy)ethyl]propanedioate
• Synonyms: 1,3-diethyl 2-[2-(2-methoxyethoxy)ethyl]propanedioate

Database IDs

• MDL Number: MFCD22353178
• PubChem SID: 164301692
• PubChem CID: 58583956

CALCULATED PROPERTIES

• Acid pKa: 13.733082
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8213141
• LogD (pH = 7.4): 0.82131386
• Log P: 0.8213141
• Molar Refractivity: 64.9221 cm^3
• Polarizability: 25.854862 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.558

Product Information

• Purity: 95%