[3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C58H94O6 — CID 138147864

About [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 138147864) has the molecular formula C58H94O6 and a molecular weight of 887.38 g/mol. Its IUPAC name is [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 138147864
• Molecular Formula: C58H94O6
• Molecular Weight: 887.38 g/mol
• Exact Mass: 886.71
• IUPAC Name: [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC
• InChI: InChI=1S/C58H94O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,22-26,28-31,33-34,36,42,45,55H,4-6,8-9,11-15,17-18,20-21,27,32,35,37-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,24-22-,25-23-,28-26-,31-29-,33-30-,36-34-,45-42-
• InChIKey: DVIRXVQEJMILAZ-TVJPFWADSA-N
• XLogP: 17.14
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.38
LogP ≤ 5	17.14
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-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 138147864) is [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CCCCCCC.

What is the InChIKey of [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is DVIRXVQEJMILAZ-TVJPFWADSA-N. The full InChI is InChI=1S/C58H94O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-35-33-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,22-26,28-31,33-34,36,42,45,55H,4-6,8-9,11-15,17-18,20-21,27,32,35,37-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,24-22-,25-23-,28-26-,31-29-,33-30-,36-34-,45-42-.

What are the key properties of [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 887.38 g/mol, XLogP of 17.14, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-2-[(9Z,11Z,13Z)-henicosa-9,11,13-trienoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 138147864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).