4-ethylhexa-2,4-dienoic acid

• ChemBase ID: 240284
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(=O)(/C=C/C(=C\C)/CC)O
• Canonical SMILES: CC/C(=C/C)/C=C/C(=O)O
• InChI: InChI=1S/C8H12O2/c1-3-7(4-2)5-6-8(9)10/h3,5-6H,4H2,1-2H3,(H,9,10)
• InChIKey: ONRFQULGRIAPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylhexa-2,4-dienoic acid
• IUPAC Traditional name: 4-ethylhexa-2,4-dienoic acid
• Synonyms: 4-ethylhexa-2,4-dienoic acid

Database IDs

• MDL Number: MFCD19228491
• PubChem SID: 164296194
• PubChem CID: 19788838

CALCULATED PROPERTIES

• Acid pKa: 5.15577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6286179
• LogD (pH = 7.4): -0.0900156
• Log P: 2.134728
• Molar Refractivity: 42.1665 cm^3
• Polarizability: 15.490965 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.442

Product Information

• Purity: 95%