4-methylhexa-2,4-dienoic acid

• ChemBase ID: 242221
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C(=O)(/C=C/C(=C/C)/C)O
• Canonical SMILES: C/C(=C\C)/C=C/C(=O)O
• InChI: InChI=1S/C7H10O2/c1-3-6(2)4-5-7(8)9/h3-5H,1-2H3,(H,8,9)
• InChIKey: QAJOHPAPIABXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00017401
• PubChem SID: 164298131
• PubChem CID: 11126261

CALCULATED PROPERTIES

• Acid pKa: 5.0901685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1378937
• LogD (pH = 7.4): -0.59636366
• Log P: 1.6901592
• Molar Refractivity: 37.5655 cm^3
• Polarizability: 13.651456 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%