[3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate

C77H142O6 — CID 165305431

About [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate

[3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate (PubChem CID 165305431) has the molecular formula C77H142O6 and a molecular weight of 1163.98 g/mol. Its IUPAC name is [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate.

Molecular Properties

• Compound Name: [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate
• PubChem CID: 165305431
• Molecular Formula: C77H142O6
• Molecular Weight: 1163.98 g/mol
• Exact Mass: 1163.08
• IUPAC Name: [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H142O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-38-39-41-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-42-33-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-40-35-32-29-26-23-20-17-14-11-8-5-2/h23,26-27,30,32,35,44,47,74H,4-22,24-25,28-29,31,33-34,36-43,45-46,48-73H2,1-3H3/b26-23-,30-27-,35-32-,47-44-
• InChIKey: UUYJCBQXKDQKAR-XCIKKUSHSA-N
• XLogP: 25.68
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 69
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.98
LogP ≤ 5	25.68
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-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate?

The IUPAC name of [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate (CID 165305431) is [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate.

What is the SMILES notation for [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate?

The canonical SMILES for [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate?

The InChIKey is UUYJCBQXKDQKAR-XCIKKUSHSA-N. The full InChI is InChI=1S/C77H142O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-38-39-41-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-42-33-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-40-35-32-29-26-23-20-17-14-11-8-5-2/h23,26-27,30,32,35,44,47,74H,4-22,24-25,28-29,31,33-34,36-43,45-46,48-73H2,1-3H3/b26-23-,30-27-,35-32-,47-44-.

What are the key properties of [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate?

[3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate has a molecular weight of 1163.98 g/mol, XLogP of 25.68, 69 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-docos-13-enoyl]oxy-2-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoyl]oxypropyl] octacosanoate is sourced from PubChem (CID 165305431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).