(5,6,8,9,11,12,14,15-2H8)icosa-5,8,11,14-tetraenoic acid

• ChemBase ID: 144278
• Molecular Formular: C20H32O2
• Molecular Mass: 304.46688
• Monoisotopic Mass: 304.24023026
• SMILES: C(=CC/C=C/C/C=C/C/C=C/CCCC(=O)O)CCCCC
• Canonical SMILES: CCCCCC=CC/C=C/C/C=C/C/C=C/CCCC(=O)O
• InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+
• InChIKey: YZXBAPSDXZZRGB-CGRWFSSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6,8,9,11,12,14,15-^2H₈)icosa-5,8,11,14-tetraenoic acid
• IUPAC Traditional name: (5,6,8,9,11,12,14,15-^2H₈)icosa-5,8,11,14-tetraenoic acid
• Synonyms: cis,cis,cis,cis-5,8,11,14-Eicosatetraenoic acid-5,6,8,9,11,12,14,15-d8; Arachidonic-5,6,8,9,11,12,14,15-d8 acid

Database IDs

• MDL Number: MFCD00065888
• PubChem SID: 162238493
• PubChem CID: 71311075

CALCULATED PROPERTIES

• Acid pKa: 4.819772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8251953
• LogD (pH = 7.4): 4.052063
• Log P: 6.5871706
• Molar Refractivity: 99.954 cm^3
• Polarizability: 37.14881 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -49 °C(lit.)
• Boiling Point: 169-171 °C/0.15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.945 g/mL at 25 °C

Safety Information

• German water hazard class: 3
• Risk Statements: 19
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: (Minimum 7.45 D per molecule)
• Shipped in: dry ice
• Mol. Weight: mol wt 311.95 by atom % calculation
• Linear Formula: CH3(CH2)4(CD=CDCH2)4CH2CH2CO2H