1,4-diethyl 2-formylbutanedioate

• ChemBase ID: 120952
• Molecular Formular: C9H14O5
• Molecular Mass: 202.20446
• Monoisotopic Mass: 202.08412355
• SMILES: C(C(=O)OCC)(CC(=O)OCC)C=O
• Canonical SMILES: CCOC(=O)CC(C(=O)OCC)C=O
• InChI: InChI=1S/C9H14O5/c1-3-13-8(11)5-7(6-10)9(12)14-4-2/h6-7H,3-5H2,1-2H3
• InChIKey: LHHLYOVYBZWIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-formylbutanedioate
• IUPAC Traditional name: 1,4-diethyl 2-formylbutanedioate
• Synonyms: diethyl 2-formylsuccinate

Database IDs

• PubChem SID: 162215305
• PubChem CID: 231500

CALCULATED PROPERTIES

• Acid pKa: 11.271882
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.41631627
• LogD (pH = 7.4): 0.41625914
• Log P: 0.18298368
• Molar Refractivity: 47.9387 cm^3
• Polarizability: 19.037762 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true