[2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

C59H104O6 — CID 138204486

About [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate

[2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (PubChem CID 138204486) has the molecular formula C59H104O6 and a molecular weight of 909.47 g/mol. Its IUPAC name is [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

• Compound Name: [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• PubChem CID: 138204486
• Molecular Formula: C59H104O6
• Molecular Weight: 909.47 g/mol
• Exact Mass: 908.78
• IUPAC Name: [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate
• SMILES: CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h16,19,22,25-29,31-32,56H,4-15,17-18,20-21,23-24,30,33-55H2,1-3H3/b19-16-,25-22-,28-26-,29-27-,32-31-
• InChIKey: LPKVGFNTULDDBT-UJZXGMORSA-N
• XLogP: 18.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.47
LogP ≤ 5	18.43
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-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The IUPAC name of [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate (CID 138204486) is [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate.

What is the SMILES notation for [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The canonical SMILES for [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is CCCCC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

The InChIKey is LPKVGFNTULDDBT-UJZXGMORSA-N. The full InChI is InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h16,19,22,25-29,31-32,56H,4-15,17-18,20-21,23-24,30,33-55H2,1-3H3/b19-16-,25-22-,28-26-,29-27-,32-31-.

What are the key properties of [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate?

[2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 909.47 g/mol, XLogP of 18.43, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-icos-11-enoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z,15Z)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 138204486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).