[2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C62H92O6 — CID 138266078

About [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138266078) has the molecular formula C62H92O6 and a molecular weight of 933.41 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138266078
• Molecular Formula: C62H92O6
• Molecular Weight: 933.41 g/mol
• Exact Mass: 932.69
• IUPAC Name: [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-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\CCCC(=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\CCCCCCC
• InChI: InChI=1S/C62H92O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,23-28,30-33,35-37,39-40,42,45-46,49,59H,4-6,8,11,13-14,17,20,22,29,34,38,41,43-44,47-48,50-58H2,1-3H3/b10-7-,12-9-,18-15-,19-16-,24-21-,26-23-,27-25-,30-28-,33-31-,35-32-,39-36-,40-37-,45-42-,49-46-
• InChIKey: SXXRIEHNLKTYJQ-OHFUWEMISA-N
• XLogP: 17.58
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.41
LogP ≤ 5	17.58
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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138266078) is [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-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\CCCC(=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\CCCCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is SXXRIEHNLKTYJQ-OHFUWEMISA-N. The full InChI is InChI=1S/C62H92O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,23-28,30-33,35-37,39-40,42,45-46,49,59H,4-6,8,11,13-14,17,20,22,29,34,38,41,43-44,47-48,50-58H2,1-3H3/b10-7-,12-9-,18-15-,19-16-,24-21-,26-23-,27-25-,30-28-,33-31-,35-32-,39-36-,40-37-,45-42-,49-46-.

What are the key properties of [2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 933.41 g/mol, XLogP of 17.58, 44 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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138266078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).