ethyl (2Z)-2-(ethoxymethylidene)-3-oxohexanoate

• ChemBase ID: 81611
• Molecular Formular: C11H18O4
• Molecular Mass: 214.25822
• Monoisotopic Mass: 214.12050906
• SMILES: O=C(/C(=C\OCC)/C(=O)CCC)OCC
• Canonical SMILES: CCO/C=C(\C(=O)OCC)/C(=O)CCC
• InChI: InChI=1S/C11H18O4/c1-4-7-10(12)9(8-14-5-2)11(13)15-6-3/h8H,4-7H2,1-3H3
• InChIKey: LECIVGGFOMFFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-(ethoxymethylidene)-3-oxohexanoate; ethyl 2-(ethoxymethylidene)-3-oxohexanoate
• IUPAC Traditional name: ethyl (2Z)-2-(ethoxymethylidene)-3-oxohexanoate; ethyl 2-(ethoxymethylidene)-3-oxohexanoate
• Synonyms: ethyl 2-butyryl-3-ethoxyacrylate

Database IDs

• CAS Number: 125500-84-7
• MDL Number: MFCD00173790
• PubChem SID: 162068730
• PubChem CID: 2777518

CALCULATED PROPERTIES

• Acid pKa: 19.468733
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2101786
• LogD (pH = 7.4): 2.2101786
• Log P: 2.2101786
• Molar Refractivity: 57.1399 cm^3
• Polarizability: 22.306496 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH