[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

C61H94O6 — CID 134719817

About [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate

[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 134719817) has the molecular formula C61H94O6 and a molecular weight of 923.42 g/mol. Its IUPAC name is [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 134719817
• Molecular Formula: C61H94O6
• Molecular Weight: 923.42 g/mol
• Exact Mass: 922.71
• IUPAC Name: [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-28,30,32,34,36-37,39,43,45-46,48,58H,4-6,8,11,13-14,17,20,22-23,29,31,33,35,38,40-42,44,47,49-57H2,1-3H3/b10-7+,12-9+,18-15+,19-16+,24-21+,27-25+,28-26+,32-30+,37-34+,39-36+,46-43+,48-45+
• InChIKey: AWTPVQWGQCZCOT-YAHWKCDSSA-N
• XLogP: 17.64
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.42
LogP ≤ 5	17.64
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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate (CID 134719817) is [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)OC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is AWTPVQWGQCZCOT-YAHWKCDSSA-N. The full InChI is InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-28,30,32,34,36-37,39,43,45-46,48,58H,4-6,8,11,13-14,17,20,22-23,29,31,33,35,38,40-42,44,47,49-57H2,1-3H3/b10-7+,12-9+,18-15+,19-16+,24-21+,27-25+,28-26+,32-30+,37-34+,39-36+,46-43+,48-45+.

What are the key properties of [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate?

[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 923.42 g/mol, XLogP of 17.64, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(5E,8E,11E)-icosa-5,8,11-trienoyl]oxypropyl] (4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 134719817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).