1,3-diethyl 2-propanoylpropanedioate

• ChemBase ID: 273827
• Molecular Formular: C10H16O5
• Molecular Mass: 216.23104
• Monoisotopic Mass: 216.09977361
• SMILES: C(C(=O)OCC)(C(=O)OCC)C(=O)CC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)C(=O)CC
• InChI: InChI=1S/C10H16O5/c1-4-7(11)8(9(12)14-5-2)10(13)15-6-3/h8H,4-6H2,1-3H3
• InChIKey: DOYKFDRIECFSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-propanoylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-propanoylpropanedioate
• Synonyms: 1,3-diethyl 2-propanoylpropanedioate

Database IDs

• MDL Number: MFCD00234681
• PubChem SID: 164329737
• PubChem CID: 30720

CALCULATED PROPERTIES

• Acid pKa: 4.68373
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.049891
• LogD (pH = 7.4): -0.100282066
• Log P: 1.439127
• Molar Refractivity: 52.4929 cm^3
• Polarizability: 20.857409 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.278

Product Information

• Purity: 95%