1,3-diethyl 2-(2-methylprop-2-en-1-yl)propanedioate

• ChemBase ID: 80401
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: O=C(C(C(=O)OCC)CC(=C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CC(=C)C
• InChI: InChI=1S/C11H18O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h9H,3,5-7H2,1-2,4H3
• InChIKey: XHPMGAMKZRNIIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-methylprop-2-en-1-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-methylprop-2-en-1-yl)propanedioate
• Synonyms: diethyl 2-(2-methylallyl)malonate

Database IDs

• MDL Number: MFCD00663464
• PubChem SID: 162067521
• PubChem CID: 240540

CALCULATED PROPERTIES

• Acid pKa: 8.328349
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0451446
• LogD (pH = 7.4): 1.9977736
• Log P: 2.0457838
• Molar Refractivity: 56.1258 cm^3
• Polarizability: 22.306496 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true