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

• ChemBase ID: 253740
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(=C\OCC)(\C(=O)OCC)/C(=O)C
• Canonical SMILES: CCO/C=C(\C(=O)OCC)/C(=O)C
• InChI: InChI=1S/C9H14O4/c1-4-12-6-8(7(3)10)9(11)13-5-2/h6H,4-5H2,1-3H3/b8-6-
• InChIKey: FNASCUBBFNCFQO-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
• IUPAC Traditional name: ethyl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
• Synonyms: Ethyl 2-(ethoxymethylene)-3-oxobutanoate; ethyl 2-(ethoxymethylidene)-3-oxobutanoate; ETHYL (2Z)-2-(ETHOXYMETHYLIDENE)-3-OXOBUTANOATE

Database IDs

• CAS Number: 3788-94-1
• MDL Number: MFCD06797311
• PubChem SID: 164309650
• PubChem CID: 5355337

CALCULATED PROPERTIES

• Acid pKa: 18.236275
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0650741
• LogD (pH = 7.4): 1.0650741
• Log P: 1.0650741
• Molar Refractivity: 47.912 cm^3
• Polarizability: 18.645124 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.031

Product Information

• Purity: 95%; 95+%; 98%