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

• ChemBase ID: 243441
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C(#C)COCCC(=O)O
• Canonical SMILES: C#CCOCCC(=O)O
• InChI: InChI=1S/C6H8O3/c1-2-4-9-5-3-6(7)8/h1H,3-5H2,(H,7,8)
• InChIKey: GMFDYXLFHSFUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yloxy)propanoic acid
• IUPAC Traditional name: 3-(prop-2-yn-1-yloxy)propanoic acid
• Synonyms: 3-(prop-2-yn-1-yloxy)propanoic acid

Database IDs

• MDL Number: MFCD10689189
• PubChem SID: 164299351
• PubChem CID: 287934

CALCULATED PROPERTIES

• Acid pKa: 4.1202116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3268394
• LogD (pH = 7.4): -3.0184963
• Log P: 0.067628525
• Molar Refractivity: 31.3767 cm^3
• Polarizability: 11.968335 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.275

Product Information

• Purity: 95%