[2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate

C72H132O6 — CID 165226148

About [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate

[2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate (PubChem CID 165226148) has the molecular formula C72H132O6 and a molecular weight of 1093.84 g/mol. Its IUPAC name is [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate.

Molecular Properties

• Compound Name: [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate
• PubChem CID: 165226148
• Molecular Formula: C72H132O6
• Molecular Weight: 1093.84 g/mol
• Exact Mass: 1093.00
• IUPAC Name: [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H132O6/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/h9,12,18,21,27,30,43,46,69H,4-8,10-11,13-17,19-20,22-26,28-29,31-42,44-45,47-68H2,1-3H3/b12-9-,21-18-,30-27-,46-43-
• InChIKey: HZBYUFKRVHHKDE-ODWWTPJFSA-N
• XLogP: 23.72
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.84
LogP ≤ 5	23.72
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate?

The IUPAC name of [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate (CID 165226148) is [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate.

What is the SMILES notation for [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate?

The canonical SMILES for [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate?

The InChIKey is HZBYUFKRVHHKDE-ODWWTPJFSA-N. The full InChI is InChI=1S/C72H132O6/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/h9,12,18,21,27,30,43,46,69H,4-8,10-11,13-17,19-20,22-26,28-29,31-42,44-45,47-68H2,1-3H3/b12-9-,21-18-,30-27-,46-43-.

What are the key properties of [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate?

[2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate has a molecular weight of 1093.84 g/mol, XLogP of 23.72, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-henicosanoyloxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] octacosanoate is sourced from PubChem (CID 165226148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).