(2Z)-hex-2-enoic acid

• ChemBase ID: 119850
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(/C=C\CCC)O
• Canonical SMILES: CCC/C=C\C(=O)O
• InChI: InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h4-5H,2-3H2,1H3,(H,7,8)/b5-4-
• InChIKey: NIONDZDPPYHYKY-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-hex-2-enoic acid
• IUPAC Traditional name: (Z)-hex-2-enoic acid
• Synonyms: (Z)-hex-2-enoic acid

Database IDs

• PubChem SID: 162107942
• PubChem CID: 12467038

CALCULATED PROPERTIES

• Acid pKa: 5.125669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2816869
• LogD (pH = 7.4): -0.4444262
• Log P: 1.8087196
• Molar Refractivity: 32.1669 cm^3
• Polarizability: 12.059587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds