1,5-diethyl (2E)-3-methylpent-2-enedioate

• ChemBase ID: 120419
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(=C(\CC(=O)OCC)/C)/C(=O)OCC
• Canonical SMILES: CCOC(=O)C/C(=C/C(=O)OCC)/C
• InChI: InChI=1S/C10H16O4/c1-4-13-9(11)6-8(3)7-10(12)14-5-2/h6H,4-5,7H2,1-3H3/b8-6+
• InChIKey: ZKOYUECOZRNJDN-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diethyl (2E)-3-methylpent-2-enedioate
• IUPAC Traditional name: 1,5-diethyl (2E)-3-methylpent-2-enedioate
• Synonyms: (E)-diethyl 3-methylpent-2-enedioate

Database IDs

• PubChem SID: 162214772
• PubChem CID: 1715082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5260078
• LogD (pH = 7.4): 1.5260078
• Log P: 1.5260078
• Molar Refractivity: 52.5487 cm^3
• Polarizability: 20.474598 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true