4-(benzyloxy)-2-methylidene-4-oxobutanoic acid

• ChemBase ID: 44813
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C(=C)(C(=O)O)CC(=O)OCc1ccccc1
• Canonical SMILES: O=C(CC(=C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C12H12O4/c1-9(12(14)15)7-11(13)16-8-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H,14,15)
• InChIKey: SKBASSYZBXKFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-methylidene-4-oxobutanoic acid
• IUPAC Traditional name: 4-(benzyloxy)-2-methylidene-4-oxobutanoic acid
• Synonyms: 2-[2-(Benzyloxy)-2-oxoethyl]acrylic acid

Database IDs

• CAS Number: 48162-88-5
• MDL Number: MFCD11553080
• PubChem SID: 162049576
• PubChem CID: 11321967

CALCULATED PROPERTIES

• Acid pKa: 4.2909646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69018686
• LogD (pH = 7.4): -1.0463616
• Log P: 1.9231919
• Molar Refractivity: 57.2966 cm^3
• Polarizability: 22.429918 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%