[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C57H88O6 — CID 138159328

About [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 138159328) has the molecular formula C57H88O6 and a molecular weight of 869.32 g/mol. Its IUPAC name is [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 138159328
• Molecular Formula: C57H88O6
• Molecular Weight: 869.32 g/mol
• Exact Mass: 868.66
• IUPAC Name: [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\C=C/C=C\CC
• InChI: InChI=1S/C57H88O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,14-15,17-18,20-21,23-25,27,30-32,34,37-38,40-41,54H,4-7,10,13,16,19,22,26,28-29,33,35-36,39,42-53H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,23-20-,24-21-,27-25-,32-30-,34-31-,40-37-,41-38-
• InChIKey: GFAAKDSHUBEPMV-GEGYGUGOSA-N
• XLogP: 16.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.32
LogP ≤ 5	16.31
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 [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 138159328) is [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\C=C/C=C\CC.

What is the InChIKey of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is GFAAKDSHUBEPMV-GEGYGUGOSA-N. The full InChI is InChI=1S/C57H88O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,14-15,17-18,20-21,23-25,27,30-32,34,37-38,40-41,54H,4-7,10,13,16,19,22,26,28-29,33,35-36,39,42-53H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,23-20-,24-21-,27-25-,32-30-,34-31-,40-37-,41-38-.

What are the key properties of [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 869.32 g/mol, XLogP of 16.31, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(11Z,13Z,15Z)-octadeca-11,13,15-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 138159328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).