4-ethoxy-2-methylidene-4-oxobutanoic acid

• ChemBase ID: 75074
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: O(C(=O)CC(=C)C(=O)O)CC
• Canonical SMILES: CCOC(=O)CC(=C)C(=O)O
• InChI: InChI=1S/C7H10O4/c1-3-11-6(8)4-5(2)7(9)10/h2-4H2,1H3,(H,9,10)
• InChIKey: RTTAGBVNSDJDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2-methylidene-4-oxobutanoic acid
• IUPAC Traditional name: 4-ethoxy-2-methylidene-4-oxobutanoic acid
• Synonyms: 4-Ethoxy-2-methylene-4-oxobutyric acid; Ethyl itaconate

Database IDs

• CAS Number: 57718-07-7
• MDL Number: MFCD00059138
• PubChem SID: 162039992
• PubChem CID: 533740

CALCULATED PROPERTIES

• Acid pKa: 4.3252425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64542806
• LogD (pH = 7.4): -2.3889453
• Log P: 0.5555267
• Molar Refractivity: 37.4326 cm^3
• Polarizability: 14.760535 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant