[2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

C56H86O6 — CID 138235068

About [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate

[2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (PubChem CID 138235068) has the molecular formula C56H86O6 and a molecular weight of 855.30 g/mol. Its IUPAC name is [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

Molecular Properties

• Compound Name: [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• PubChem CID: 138235068
• Molecular Formula: C56H86O6
• Molecular Weight: 855.30 g/mol
• Exact Mass: 854.64
• IUPAC Name: [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC
• InChI: InChI=1S/C56H86O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h8-14,16-24,26-28,30,36,39,53H,4-7,15,25,29,31-35,37-38,40-52H2,1-3H3/b11-8-,12-9-,13-10-,17-14-,19-16-,21-18-,23-20-,24-22-,27-26-,30-28-,39-36-
• InChIKey: PGOPYMXYOGKAIJ-UVPUHJBGSA-N
• XLogP: 15.91
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.30
LogP ≤ 5	15.91
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-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The IUPAC name of [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate (CID 138235068) is [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate.

What is the SMILES notation for [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The canonical SMILES for [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is CC/C=C\C=C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C=C/C=C\C=C/C=C\CCC.

What is the InChIKey of [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

The InChIKey is PGOPYMXYOGKAIJ-UVPUHJBGSA-N. The full InChI is InChI=1S/C56H86O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h8-14,16-24,26-28,30,36,39,53H,4-7,15,25,29,31-35,37-38,40-52H2,1-3H3/b11-8-,12-9-,13-10-,17-14-,19-16-,21-18-,23-20-,24-22-,27-26-,30-28-,39-36-.

What are the key properties of [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate?

[2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate has a molecular weight of 855.30 g/mol, XLogP of 15.91, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (9Z,11Z,13Z,15Z,17Z)-henicosa-9,11,13,15,17-pentaenoate is sourced from PubChem (CID 138235068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).