[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate

C74H132O6 — CID 165318797

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate (PubChem CID 165318797) has the molecular formula C74H132O6 and a molecular weight of 1117.86 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165318797
• Molecular Formula: C74H132O6
• Molecular Weight: 1117.86 g/mol
• Exact Mass: 1117.00
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C74H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-41-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-42-33-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-40-32-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,29-31,33-34,40,44,71H,4-16,18-19,22-23,25,27-28,32,35-39,41-43,45-70H2,1-3H3/b20-17-,24-21-,29-26-,33-30-,34-31-,44-40-
• InChIKey: WWMLOEZWSBDUAD-CNEWUINOSA-N
• XLogP: 24.06
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 64
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.86
LogP ≤ 5	24.06
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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate (CID 165318797) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate?

The InChIKey is WWMLOEZWSBDUAD-CNEWUINOSA-N. The full InChI is InChI=1S/C74H132O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-41-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-42-33-30-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-40-32-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,29-31,33-34,40,44,71H,4-16,18-19,22-23,25,27-28,32,35-39,41-43,45-70H2,1-3H3/b20-17-,24-21-,29-26-,33-30-,34-31-,44-40-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1117.86 g/mol, XLogP of 24.06, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165318797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).