ethyl (3E)-4-ethoxy-3-methyl-2-oxobut-3-enoate

• ChemBase ID: 288904
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: O=C(OCC)C(=O)/C(=C/OCC)/C
• Canonical SMILES: CCO/C=C(/C(=O)C(=O)OCC)\C
• InChI: InChI=1S/C9H14O4/c1-4-12-6-7(3)8(10)9(11)13-5-2/h6H,4-5H2,1-3H3/b7-6+
• InChIKey: IRKJMAORHOOJGK-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3E)-4-ethoxy-3-methyl-2-oxobut-3-enoate
• IUPAC Traditional name: ethyl (3E)-4-ethoxy-3-methyl-2-oxobut-3-enoate
• Synonyms: (E)-Ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate

Database IDs

• CAS Number: 1071847-27-2
• PubChem SID: 180674435
• PubChem CID: 57345892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8329756
• LogD (pH = 7.4): 1.8329756
• Log P: 1.8329756
• Molar Refractivity: 47.9897 cm^3
• Polarizability: 18.645124 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%