[2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate

C72H136O6 — CID 165212177

About [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate

[2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate (PubChem CID 165212177) has the molecular formula C72H136O6 and a molecular weight of 1097.87 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165212177
• Molecular Formula: C72H136O6
• Molecular Weight: 1097.87 g/mol
• Exact Mass: 1097.03
• IUPAC Name: [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-40-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-41-32-29-26-23-20-17-14-11-8-5-2/h27,30-31,33,69H,4-26,28-29,32,34-68H2,1-3H3/b30-27-,33-31-
• InChIKey: FVGSZQQNIPABMV-GLGGOKTQSA-N
• XLogP: 24.17
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1097.87
LogP ≤ 5	24.17
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-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate (CID 165212177) is [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate?

The InChIKey is FVGSZQQNIPABMV-GLGGOKTQSA-N. The full InChI is InChI=1S/C72H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-42-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-40-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-41-32-29-26-23-20-17-14-11-8-5-2/h27,30-31,33,69H,4-26,28-29,32,34-68H2,1-3H3/b30-27-,33-31-.

What are the key properties of [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate?

[2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1097.87 g/mol, XLogP of 24.17, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165212177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).