3-(methoxycarbonyl)but-3-enoic acid

• ChemBase ID: 285432
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C(=C)(C(=O)OC)CC(=O)O
• Canonical SMILES: COC(=O)C(=C)CC(=O)O
• InChI: InChI=1S/C6H8O4/c1-4(3-5(7)8)6(9)10-2/h1,3H2,2H3,(H,7,8)
• InChIKey: KBFJHOCTSIMQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)but-3-enoic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)but-3-enoic acid
• Synonyms: 3-(methoxycarbonyl)but-3-enoic acid

Database IDs

• MDL Number: MFCD02668073
• PubChem SID: 180670963
• PubChem CID: 4613903

CALCULATED PROPERTIES

• Acid pKa: 4.063813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.016268
• LogD (pH = 7.4): -2.6892805
• Log P: 0.43205208
• Molar Refractivity: 32.684 cm^3
• Polarizability: 12.94673 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.196

Product Information

• Purity: 95%