2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C59H92O6 — CID 138126864

About 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate

2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 138126864) has the molecular formula C59H92O6 and a molecular weight of 897.38 g/mol. Its IUPAC name is 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 138126864
• Molecular Formula: C59H92O6
• Molecular Weight: 897.38 g/mol
• Exact Mass: 896.69
• IUPAC Name: 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CC
• InChI: InChI=1S/C59H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,14-15,17-18,20-21,23-28,30-32,34,40,43,56H,4-7,10,13,16,19,22,29,33,35-39,41-42,44-55H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,23-20-,24-21-,28-25-,30-26-,31-27-,34-32-,43-40-
• InChIKey: BIKNDJJPDNNUMV-YPDKWYNQSA-N
• XLogP: 17.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.38
LogP ≤ 5	17.09
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 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 138126864) is 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\C=C/CC.

What is the InChIKey of 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is BIKNDJJPDNNUMV-YPDKWYNQSA-N. The full InChI is InChI=1S/C59H92O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8-9,11-12,14-15,17-18,20-21,23-28,30-32,34,40,43,56H,4-7,10,13,16,19,22,29,33,35-39,41-42,44-55H2,1-3H3/b11-8-,12-9-,17-14-,18-15-,23-20-,24-21-,28-25-,30-26-,31-27-,34-32-,43-40-.

What are the key properties of 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 897.38 g/mol, XLogP of 17.09, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 138126864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).