2-(prop-2-en-1-yl)pent-4-enoic acid

• ChemBase ID: 237807
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(=O)(C(CC=C)CC=C)O
• Canonical SMILES: C=CCC(C(=O)O)CC=C
• InChI: InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3-4,7H,1-2,5-6H2,(H,9,10)
• InChIKey: OKJQSUPURXTNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)pent-4-enoic acid
• IUPAC Traditional name: 4-pentenoic acid, 2-allyl-
• Synonyms: 2-(prop-2-en-1-yl)pent-4-enoic acid

Database IDs

• MDL Number: MFCD01709129
• PubChem SID: 164293717
• PubChem CID: 12610509

CALCULATED PROPERTIES

• Acid pKa: 4.9752927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5526749
• LogD (pH = 7.4): -0.20301558
• Log P: 2.190475
• Molar Refractivity: 40.3373 cm^3
• Polarizability: 15.490965 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.792

Product Information

• Purity: 95%