3-(prop-2-en-1-yloxy)prop-2-ynoic acid

• ChemBase ID: 106855
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: OC(=O)C#COCC=C
• Canonical SMILES: OC(=O)C#COCC=C
• InChI: InChI=1S/C6H6O3/c1-2-4-9-5-3-6(7)8/h2H,1,4H2,(H,7,8)
• InChIKey: HDYMOEIEUCTKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yloxy)prop-2-ynoic acid
• IUPAC Traditional name: 3-(prop-2-en-1-yloxy)prop-2-ynoic acid
• Synonyms: β-ALLYLOXYPROPYONIC ACID

Database IDs

• PubChem SID: 162106040
• PubChem CID: 25021219

CALCULATED PROPERTIES

• Acid pKa: 2.392543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1413667
• LogD (pH = 7.4): -2.7971082
• Log P: 0.8639
• Molar Refractivity: 30.6795 cm^3
• Polarizability: 11.716437 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201651

MP Biomedicals Rare Chemical collection