[2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C65H98O6 — CID 138163922

About [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138163922) has the molecular formula C65H98O6 and a molecular weight of 975.49 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138163922
• Molecular Formula: C65H98O6
• Molecular Weight: 975.49 g/mol
• Exact Mass: 974.74
• IUPAC Name: [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]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/C=C\C/C=C\CCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC
• InChI: InChI=1S/C65H98O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,23,25-30,32-35,38-40,42-43,48-49,51-52,62H,4-6,8,11,13-15,17,20,22,24,31,36-37,41,44-47,50,53-61H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-23-,28-25-,30-27-,32-29-,35-33-,38-34-,42-39-,43-40-,51-48-,52-49-
• InChIKey: GTFANXXXXAUVQO-PHFDBASOSA-N
• XLogP: 18.75
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.49
LogP ≤ 5	18.75
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)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138163922) is [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]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)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]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/C=C\C/C=C\CCC(=O)OCC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC.

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

The InChIKey is GTFANXXXXAUVQO-PHFDBASOSA-N. The full InChI is InChI=1S/C65H98O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,23,25-30,32-35,38-40,42-43,48-49,51-52,62H,4-6,8,11,13-15,17,20,22,24,31,36-37,41,44-47,50,53-61H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-23-,28-25-,30-27-,32-29-,35-33-,38-34-,42-39-,43-40-,51-48-,52-49-.

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

[2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 975.49 g/mol, XLogP of 18.75, 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)-henicosa-9,11,13-trienoyl]oxy-3-[(4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138163922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).