(4Z,7Z,10Z,13Z,16Z,19Z)-(21,21,22,22,22-2H5)docosa-4,7,10,13,16,19-hexaenoic acid

• ChemBase ID: 143626
• Molecular Formular: C22H32O2
• Molecular Mass: 328.48828
• Monoisotopic Mass: 328.24023026
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
• InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z,7Z,10Z,13Z,16Z,19Z)-(21,21,22,22,22-^2H₅)docosa-4,7,10,13,16,19-hexaenoic acid
• IUPAC Traditional name: (4Z,7Z,10Z,13Z,16Z,19Z)-(21,21,22,22,22-^2H₅)docosa-4,7,10,13,16,19-hexaenoic acid
• Synonyms: DHA-d5; cis-4,7,10,13,16,19-Docosahexaenoic acid-21,21,22,22,22-d5; 顺式-4,7,10,13,16,19-二十二碳六烯酸-21,21,22,22,22-d5

Database IDs

• MDL Number: MFCD08062141
• PubChem SID: 162237844
• PubChem CID: 24778483

CALCULATED PROPERTIES

• Acid pKa: 4.8854985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.044041
• LogD (pH = 7.4): 4.2766905
• Log P: 6.752465
• Molar Refractivity: 111.3892 cm^3
• Polarizability: 40.37345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 143.6 °F; 62 °C
• Mass Shift: M+5

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: (Minimum 5D/molecule, with variable deuteration on C20)
• Shipped in: dry ice
• Mol. Weight: mol wt 333.42 by atom % calculation
• Empirical Formula (Hill Notation): C22D5H27O2

DETAILS

Sigma Aldrich - 733326

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.