2-(but-3-en-1-yloxy)propanoic acid

• ChemBase ID: 264836
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(=O)(C(OCCC=C)C)O
• Canonical SMILES: CC(C(=O)O)OCCC=C
• InChI: InChI=1S/C7H12O3/c1-3-4-5-10-6(2)7(8)9/h3,6H,1,4-5H2,2H3,(H,8,9)
• InChIKey: YZEUQGORHPHYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(but-3-en-1-yloxy)propanoic acid
• IUPAC Traditional name: 2-(but-3-en-1-yloxy)propanoic acid
• Synonyms: 2-(but-3-en-1-yloxy)propanoic acid

Database IDs

• MDL Number: MFCD10689873
• PubChem SID: 164320746
• PubChem CID: 43128770

CALCULATED PROPERTIES

• Acid pKa: 4.2662354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.065004006
• LogD (pH = 7.4): -1.7961074
• Log P: 1.191208
• Molar Refractivity: 37.5087 cm^3
• Polarizability: 14.618946 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.021

Product Information

• Purity: 95%