[3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

C73H130O6 — CID 165312951

About [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate

[3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (PubChem CID 165312951) has the molecular formula C73H130O6 and a molecular weight of 1103.84 g/mol. Its IUPAC name is [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• PubChem CID: 165312951
• Molecular Formula: C73H130O6
• Molecular Weight: 1103.84 g/mol
• Exact Mass: 1102.99
• IUPAC Name: [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h22-23,25-26,31-32,34-35,39-40,42-43,70H,4-21,24,27-30,33,36-38,41,44-69H2,1-3H3/b25-22-,26-23-,34-31-,35-32-,42-39-,43-40-
• InChIKey: VZAZEVUDQAUEMV-HLWKACROSA-N
• XLogP: 23.67
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.84
LogP ≤ 5	23.67
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 [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The IUPAC name of [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate (CID 165312951) is [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate.

What is the SMILES notation for [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The canonical SMILES for [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

The InChIKey is VZAZEVUDQAUEMV-HLWKACROSA-N. The full InChI is InChI=1S/C73H130O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-38-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h22-23,25-26,31-32,34-35,39-40,42-43,70H,4-21,24,27-30,33,36-38,41,44-69H2,1-3H3/b25-22-,26-23-,34-31-,35-32-,42-39-,43-40-.

What are the key properties of [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate?

[3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate has a molecular weight of 1103.84 g/mol, XLogP of 23.67, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-docosanoyloxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] (10Z,13Z,16Z)-tetracosa-10,13,16-trienoate is sourced from PubChem (CID 165312951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).