2-(prop-2-yn-1-yloxy)propanoic acid

• ChemBase ID: 88316
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: O(C(C(=O)O)C)CC#C
• Canonical SMILES: CC(C(=O)O)OCC#C
• InChI: InChI=1S/C6H8O3/c1-3-4-9-5(2)6(7)8/h1,5H,4H2,2H3,(H,7,8)
• InChIKey: ASOPQMMSXAFJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-yn-1-yloxy)propanoic acid
• IUPAC Traditional name: 2-(prop-2-yn-1-yloxy)propanoic acid
• Synonyms: 1-(1-Carboxyethoxy)prop-2-yne; 2-(Prop-2-yn-1-yloxy)propanoic acid

Database IDs

• PubChem SID: 162104579
• PubChem CID: 14743312

CALCULATED PROPERTIES

• Acid pKa: 3.6992874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4001151
• LogD (pH = 7.4): -2.9063802
• Log P: 0.39938003
• Molar Refractivity: 31.1712 cm^3
• Polarizability: 11.968335 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold