(2Z)-pentachloropenta-2,4-dienoic acid

• ChemBase ID: 120411
• Molecular Formular: C5HCl5O2
• Molecular Mass: 270.32524
• Monoisotopic Mass: 267.84191767
• SMILES: C(=C(\C(=O)O)/Cl)(\C(=C(Cl)Cl)Cl)/Cl
• Canonical SMILES: ClC(=C(/C(=C(\C(=O)O)/Cl)/Cl)Cl)Cl
• InChI: InChI=1S/C5HCl5O2/c6-1(2(7)4(9)10)3(8)5(11)12/h(H,11,12)/b3-1-
• InChIKey: RQMWDQMALYNILJ-IWQZZHSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-pentachloropenta-2,4-dienoic acid
• IUPAC Traditional name: (2Z)-pentachloropenta-2,4-dienoic acid
• Synonyms: (Z)-2,3,4,5,5-pentachloropenta-2,4-dienoic acid

Database IDs

• PubChem SID: 162214764
• PubChem CID: 1550844

CALCULATED PROPERTIES

• Acid pKa: 2.2648883
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38006714
• LogD (pH = 7.4): -0.8418641
• Log P: 2.6769698
• Molar Refractivity: 62.2333 cm^3
• Polarizability: 19.75992 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true