[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C55H86O6 — CID 138206579

About [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138206579) has the molecular formula C55H86O6 and a molecular weight of 843.29 g/mol. Its IUPAC name is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138206579
• Molecular Formula: C55H86O6
• Molecular Weight: 843.29 g/mol
• Exact Mass: 842.64
• IUPAC Name: [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C55H86O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7,9-10,12,16-20,22-25,27-28,31,33,35,39,42,52H,4-6,8,11,13-15,21,26,29-30,32,34,36-38,40-41,43-51H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,24-22-,25-23-,28-27-,33-31-,35-18-,42-39-
• InChIKey: LVSADUHIHYOTFR-KRMXYATASA-N
• XLogP: 15.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.29
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138206579) is [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCC/C=C\C/C=C\CC)OC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is LVSADUHIHYOTFR-KRMXYATASA-N. The full InChI is InChI=1S/C55H86O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h7,9-10,12,16-20,22-25,27-28,31,33,35,39,42,52H,4-6,8,11,13-15,21,26,29-30,32,34,36-38,40-41,43-51H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,24-22-,25-23-,28-27-,33-31-,35-18-,42-39-.

What are the key properties of [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 843.29 g/mol, XLogP of 15.75, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(6Z,9Z)-dodeca-6,9-dienoyl]oxy-2-[(10Z,12Z)-octadeca-10,12-dienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138206579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).