[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

C69H108O6 — CID 165294881

About [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165294881) has the molecular formula C69H108O6 and a molecular weight of 1033.62 g/mol. Its IUPAC name is [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165294881
• Molecular Formula: C69H108O6
• Molecular Weight: 1033.62 g/mol
• Exact Mass: 1032.81
• IUPAC Name: [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C69H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-36-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-30,32,34-36,39-40,45-46,48-49,55,58,66H,4-7,10,13-16,19,23-24,28,31,33,37-38,41-44,47,50-54,56-57,59-65H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,32-30-,35-34-,39-36-,40-27-,48-45-,49-46-,58-55-
• InChIKey: SLEFWUSLWLBHTN-MMZCSGIXSA-N
• XLogP: 20.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.62
LogP ≤ 5	20.54
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-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The IUPAC name of [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165294881) is [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

What is the SMILES notation for [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The canonical SMILES for [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The InChIKey is SLEFWUSLWLBHTN-MMZCSGIXSA-N. The full InChI is InChI=1S/C69H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-36-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-22,25-27,29-30,32,34-36,39-40,45-46,48-49,55,58,66H,4-7,10,13-16,19,23-24,28,31,33,37-38,41-44,47,50-54,56-57,59-65H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,25-22-,29-26-,32-30-,35-34-,39-36-,40-27-,48-45-,49-46-,58-55-.

What are the key properties of [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

[2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate has a molecular weight of 1033.62 g/mol, XLogP of 20.54, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is sourced from PubChem (CID 165294881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).