1,4-diethyl 2-methylidenebutanedioate

• ChemBase ID: 287184
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: O=C(OCC)C(=C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=C)C(=O)OCC
• InChI: InChI=1S/C9H14O4/c1-4-12-8(10)6-7(3)9(11)13-5-2/h3-6H2,1-2H3
• InChIKey: ZEFVHSWKYCYFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-methylidenebutanedioate
• IUPAC Traditional name: 1,4-diethyl 2-methylidenebutanedioate
• Synonyms: Diethyl 2-methylenesuccinate

Database IDs

• CAS Number: 2409-52-1
• MDL Number: MFCD00059230
• PubChem SID: 180672715
• PubChem CID: 75481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2915621
• LogD (pH = 7.4): 1.2915621
• Log P: 1.2915621
• Molar Refractivity: 46.9503 cm^3
• Polarizability: 18.645124 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%