[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C64H98O6 — CID 138284820

About [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 138284820) has the molecular formula C64H98O6 and a molecular weight of 963.48 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 138284820
• Molecular Formula: C64H98O6
• Molecular Weight: 963.48 g/mol
• Exact Mass: 962.74
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCC/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/C64H98O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-12,14-21,23-26,28-29,31-34,37,39,42,61H,4-6,8,13,22,27,30,35-36,38,40-41,43-60H2,1-3H3/b10-7-,12-9-,14-11-,18-15-,19-16-,20-17-,24-21-,26-23-,28-25-,31-29-,34-32-,37-33-,42-39-
• InChIKey: VXUHDJVOQKWVAW-XYZNUESVSA-N
• XLogP: 18.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.48
LogP ≤ 5	18.59
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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 138284820) is [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCC/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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is VXUHDJVOQKWVAW-XYZNUESVSA-N. The full InChI is InChI=1S/C64H98O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-12,14-21,23-26,28-29,31-34,37,39,42,61H,4-6,8,13,22,27,30,35-36,38,40-41,43-60H2,1-3H3/b10-7-,12-9-,14-11-,18-15-,19-16-,20-17-,24-21-,26-23-,28-25-,31-29-,34-32-,37-33-,42-39-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[2-[(9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoyl]oxy-3-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 963.48 g/mol, XLogP of 18.59, 47 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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 138284820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).