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

• ChemBase ID: 260060
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C(=O)(O)COCC=C
• Canonical SMILES: C=CCOCC(=O)O
• InChI: InChI=1S/C5H8O3/c1-2-3-8-4-5(6)7/h2H,1,3-4H2,(H,6,7)
• InChIKey: QXWUJRONCAPLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10696056
• PubChem SID: 164315970
• PubChem CID: 10997006

CALCULATED PROPERTIES

• Acid pKa: 4.0796094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0994338
• LogD (pH = 7.4): -2.7778623
• Log P: 0.33378255
• Molar Refractivity: 28.2598 cm^3
• Polarizability: 10.970426 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.383

Product Information

• Purity: 95%