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

• ChemBase ID: 264589
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(C(OCC=C)C)O
• Canonical SMILES: CC(C(=O)O)OCC=C
• InChI: InChI=1S/C6H10O3/c1-3-4-9-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
• InChIKey: NYNJMVZFPBGZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10689722
• PubChem SID: 164320499
• PubChem CID: 11228811

CALCULATED PROPERTIES

• Acid pKa: 4.1640472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4502219
• LogD (pH = 7.4): -2.1550474
• Log P: 0.9025468
• Molar Refractivity: 32.7537 cm^3
• Polarizability: 12.792083 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.692

Product Information

• Purity: 95%