[2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

C66H104O6 — CID 165336250

About [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate

[2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate (PubChem CID 165336250) has the molecular formula C66H104O6 and a molecular weight of 993.55 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
• PubChem CID: 165336250
• Molecular Formula: C66H104O6
• Molecular Weight: 993.55 g/mol
• Exact Mass: 992.78
• IUPAC Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C66H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-29,31-33,36-38,43-44,46-47,52,55,63H,4-6,8,11,13-15,17,20,22-24,26,30,34-35,39-42,45,48-51,53-54,56-62H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-29-,33-32-,37-27-,38-36-,46-43-,47-44-,55-52-
• InChIKey: ZNYTVTFQUSLESC-WOCXVDTNSA-N
• XLogP: 19.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.55
LogP ≤ 5	19.59
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate (CID 165336250) is [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate.

What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

The InChIKey is ZNYTVTFQUSLESC-WOCXVDTNSA-N. The full InChI is InChI=1S/C66H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-29,31-33,36-38,43-44,46-47,52,55,63H,4-6,8,11,13-15,17,20,22-24,26,30,34-35,39-42,45,48-51,53-54,56-62H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-29-,33-32-,37-27-,38-36-,46-43-,47-44-,55-52-.

What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate?

[2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate has a molecular weight of 993.55 g/mol, XLogP of 19.59, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-11-enoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate is sourced from PubChem (CID 165336250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).