[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-icosanoyloxypropyl] (Z)-octacos-17-enoate

C73H134O6 — CID 165214256

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-icosanoyloxypropyl] (Z)-octacos-17-enoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-icosanoyloxypropyl] (Z)-octacos-17-enoate (PubChem CID 165214256) has the molecular formula C73H134O6 and a molecular weight of 1107.87 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-icosanoyloxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-icosanoyloxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165214256
• Molecular Formula: C73H134O6
• Molecular Weight: 1107.87 g/mol
• Exact Mass: 1107.02
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-icosanoyloxypropyl] (Z)-octacos-17-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H134O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-39-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,31,33,39,43,70H,4-16,18-19,21-25,27-28,30,32,34-38,40-42,44-69H2,1-3H3/b20-17-,29-26-,33-31-,43-39-
• InChIKey: GDRUJVULAFCKOS-LWZIOGLHSA-N
• XLogP: 24.11
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 65
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.87
LogP ≤ 5	24.11
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-icosanoyloxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-icosanoyloxypropyl] (Z)-octacos-17-enoate (CID 165214256) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-icosanoyloxypropyl] (Z)-octacos-17-enoate.

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

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

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

The InChIKey is GDRUJVULAFCKOS-LWZIOGLHSA-N. The full InChI is InChI=1S/C73H134O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-39-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,31,33,39,43,70H,4-16,18-19,21-25,27-28,30,32,34-38,40-42,44-69H2,1-3H3/b20-17-,29-26-,33-31-,43-39-.

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

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-icosanoyloxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1107.87 g/mol, XLogP of 24.11, 65 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-icosanoyloxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165214256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).