[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate

C65H102O6 — CID 165263610

About [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate (PubChem CID 165263610) has the molecular formula C65H102O6 and a molecular weight of 979.52 g/mol. Its IUPAC name is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate.

Molecular Properties

• Compound Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
• PubChem CID: 165263610
• Molecular Formula: C65H102O6
• Molecular Weight: 979.52 g/mol
• Exact Mass: 978.77
• IUPAC Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-38-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-37-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-27,29-30,37,39,42,44,47,53,56,62H,4-6,13-15,22-24,28,31-36,38,40-41,43,45-46,48-52,54-55,57-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,30-29-,37-26-,42-39-,47-44-,56-53-
• InChIKey: NRUUYNHWODRXOX-AAWOEWTASA-N
• XLogP: 19.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.52
LogP ≤ 5	19.20
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 [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The IUPAC name of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate (CID 165263610) is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate.

What is the SMILES notation for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The canonical SMILES for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

The InChIKey is NRUUYNHWODRXOX-AAWOEWTASA-N. The full InChI is InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-38-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-37-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-27,29-30,37,39,42,44,47,53,56,62H,4-6,13-15,22-24,28,31-36,38,40-41,43,45-46,48-52,54-55,57-61H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,30-29-,37-26-,42-39-,47-44-,56-53-.

What are the key properties of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate?

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate has a molecular weight of 979.52 g/mol, XLogP of 19.20, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] (16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoate is sourced from PubChem (CID 165263610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).