4-hydroxybut-2-ynoic acid

• ChemBase ID: 799722
• Molecular Formular: C4H4O3
• Molecular Mass: 100.07276
• Monoisotopic Mass: 100.01604399
• SMILES: C(=O)(C#CCO)O
• Canonical SMILES: OCC#CC(=O)O
• InChI: InChI=1S/C4H4O3/c5-3-1-2-4(6)7/h5H,3H2,(H,6,7)
• InChIKey: QVYMWMSAXULCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybut-2-ynoic acid
• IUPAC Traditional name: 4-hydroxybut-2-ynoic acid
• Synonyms: 4-Hydroxy-but-2-ynoic acid

Database IDs

• CAS Number: 7218-52-2

CALCULATED PROPERTIES

• Acid pKa: 2.2069907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3569028
• LogD (pH = 7.4): -3.7825184
• Log P: -0.26237133
• Molar Refractivity: 23.0595 cm^3
• Polarizability: 8.288031 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true