[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C66H94O6 — CID 138278539

About [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138278539) has the molecular formula C66H94O6 and a molecular weight of 983.47 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138278539
• Molecular Formula: C66H94O6
• Molecular Weight: 983.47 g/mol
• Exact Mass: 982.71
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC
• InChI: InChI=1S/C66H94O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-12,14-21,23-30,32-37,39-41,43-44,50,53,63H,4-6,8,13,22,31,38,42,45-49,51-52,54-62H2,1-3H3/b10-7-,12-9-,14-11-,18-15-,19-16-,20-17-,24-21-,26-23-,28-25-,30-27-,32-29-,36-33-,37-34+,39-35-,43-40-,44-41-,53-50-
• InChIKey: VEMDMWKRVRQMHW-HQVCYNAQSA-N
• XLogP: 18.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.47
LogP ≤ 5	18.47
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138278539) is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C=C/C=C\C=C/C=C/C=C\CCCCCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is VEMDMWKRVRQMHW-HQVCYNAQSA-N. The full InChI is InChI=1S/C66H94O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-12,14-21,23-30,32-37,39-41,43-44,50,53,63H,4-6,8,13,22,31,38,42,45-49,51-52,54-62H2,1-3H3/b10-7-,12-9-,14-11-,18-15-,19-16-,20-17-,24-21-,26-23-,28-25-,30-27-,32-29-,36-33-,37-34+,39-35-,43-40-,44-41-,53-50-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 983.47 g/mol, XLogP of 18.47, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(7Z,9E,11Z,13Z,15Z,17Z)-icosa-7,9,11,13,15,17-hexaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138278539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).