deca-2,4,6,8-tetraenoic acid

• ChemBase ID: 80058
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: OC(=O)/C=C/C=C/C=C/C=C/C
• Canonical SMILES: C/C=C/C=C/C=C/C=C/C(=O)O
• InChI: InChI=1S/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H,1H3,(H,11,12)
• InChIKey: XJMGDZBZBKBSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: deca-2,4,6,8-tetraenoic acid; (2E,4E,6E,8E)-deca-2,4,6,8-tetraenoic acid
• IUPAC Traditional name: deca-2,4,6,8-tetraenoic acid; (2E,4E,6E,8E)-deca-2,4,6,8-tetraenoic acid
• Synonyms: (1E,3E,5E,7E)-1-Carboxynona-1,3,5,7-tetraene; (2E,4E,6E,8E)-Deca-2,4,6,8-tetraenoic acid; NSC 88147; 2,4,6,8-Decatetraenoic Acid

Database IDs

• CAS Number: 17016-39-6
• MDL Number: MFCD00269960
• PubChem SID: 162067178
• PubChem CID: 5702796

CALCULATED PROPERTIES

• Acid pKa: 4.813522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7340859
• LogD (pH = 7.4): -0.03947661
• Log P: 2.5012293
• Molar Refractivity: 53.9207 cm^3
• Polarizability: 18.694473 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; hot Acetone
• Apperance: Golden to Brown Powder
• Melting Point: 225-226°C; 225-226°C

Safety Information

• Storage Warning: Irritant

REFERENCES

• Pacholec, M., et al.: Biochem., 44, 4949 (2005)