(5Z,8Z,11Z,14Z,17Z)-(18,19,19,20,20,20-2H6)icosa-5,8,11,14,17-pentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-(19,19,20,20,20-2H5)icosa-5,8,11,14,17-pentaenoic acid

• ChemBase ID: 144277
• Molecular Formular: C40H60O4
• Molecular Mass: 604.902
• Monoisotopic Mass: 604.4491604
• SMILES: C(=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
• Canonical SMILES: CCC=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
• InChI: InChI=1S/2C20H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2*3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b2*4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: LMRIXCSKVMOQDF-GXEFYHESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z,8Z,11Z,14Z,17Z)-(18,19,19,20,20,20-^2H₆)icosa-5,8,11,14,17-pentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-(19,19,20,20,20-^2H₅)icosa-5,8,11,14,17-pentaenoic acid
• IUPAC Traditional name: (5Z,8Z,11Z,14Z,17Z)-(18,19,19,20,20,20-^2H₆)icosa-5,8,11,14,17-pentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-(19,19,20,20,20-^2H₅)icosa-5,8,11,14,17-pentaenoic acid
• Synonyms: EPD-d5; Timnodonic acid-d5; cis-5,8,11,14,17-Eicosapentaenoic acid-19,19,20,20,20-d5

Database IDs

• PubChem SID: 162238492
• PubChem CID: 71311073

CALCULATED PROPERTIES

• Acid pKa: 4.819772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4632735
• LogD (pH = 7.4): 3.6901412
• Log P: 6.2252493
• Molar Refractivity: 101.0706 cm^3
• Polarizability: 36.914207 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -54--53 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.958 g/mL at 25 °C
• Mass Shift: M+11

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: (Minimum 5D per molecule, with variable deuteration on C18)
• Mol. Weight: mol wt 307.43 by atom % calculation
• Empirical Formula (Hill Notation): C20D5H25O2