[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C57H90O6 — CID 138269923

About [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138269923) has the molecular formula C57H90O6 and a molecular weight of 871.34 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138269923
• Molecular Formula: C57H90O6
• Molecular Weight: 871.34 g/mol
• Exact Mass: 870.67
• IUPAC Name: [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23-26,28-30,32,35,41,44,54H,4-6,9,12-13,15,18,21-22,27,31,33-34,36-40,42-43,45-53H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,23-20-,26-24-,29-28-,30-25-,35-32-,44-41-
• InChIKey: UDQFUFWKDOGARJ-XEECFREESA-N
• XLogP: 16.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.34
LogP ≤ 5	16.53
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-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138269923) is [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C=C/C=C\C=C/CCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is UDQFUFWKDOGARJ-XEECFREESA-N. The full InChI is InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23-26,28-30,32,35,41,44,54H,4-6,9,12-13,15,18,21-22,27,31,33-34,36-40,42-43,45-53H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,23-20-,26-24-,29-28-,30-25-,35-32-,44-41-.

What are the key properties of [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 871.34 g/mol, XLogP of 16.53, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoyl]oxy-3-tetradecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138269923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).