2-propylpent-2-enoic acid

• ChemBase ID: 245264
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C(=O)(/C(=C\CC)/CCC)O
• Canonical SMILES: CCC/C(=C/CC)/C(=O)O
• InChI: InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)
• InChIKey: ZKNJEOBYOLUGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpent-2-enoic acid
• IUPAC Traditional name: 2-propyl-2-pentenoic acid
• Synonyms: 2-propylpent-2-enoic acid

Database IDs

• MDL Number: MFCD00801107
• PubChem SID: 164301174
• PubChem CID: 6439659

CALCULATED PROPERTIES

• Acid pKa: 5.181733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1604176
• LogD (pH = 7.4): 0.44866267
• Log P: 2.6488388
• Molar Refractivity: 41.125 cm^3
• Polarizability: 15.733859 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.776

Product Information

• Purity: 95%