1,3-diethyl 2-(2-methoxyethyl)propanedioate

• ChemBase ID: 246521
• Molecular Formular: C10H18O5
• Molecular Mass: 218.24692
• Monoisotopic Mass: 218.11542368
• SMILES: C(C(=O)OCC)(C(=O)OCC)CCOC
• Canonical SMILES: COCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C10H18O5/c1-4-14-9(11)8(6-7-13-3)10(12)15-5-2/h8H,4-7H2,1-3H3
• InChIKey: NBUBXXFBXDUOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-methoxyethyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-methoxyethyl)propanedioate
• Synonyms: 1,3-diethyl 2-(2-methoxyethyl)propanedioate

Database IDs

• MDL Number: MFCD00085739
• PubChem SID: 164302431
• PubChem CID: 22801

CALCULATED PROPERTIES

• Acid pKa: 13.73595
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8682896
• LogD (pH = 7.4): 0.8682894
• Log P: 0.8682896
• Molar Refractivity: 53.8786 cm^3
• Polarizability: 21.461906 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.694

Product Information

• Purity: 95%