[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

C58H88O6 — CID 134750575

About [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134750575) has the molecular formula C58H88O6 and a molecular weight of 881.34 g/mol. Its IUPAC name is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134750575
• Molecular Formula: C58H88O6
• Molecular Weight: 881.34 g/mol
• Exact Mass: 880.66
• IUPAC Name: [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C58H88O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,15,17-18,20-21,24-28,31-35,37-39,41-42,55H,4-7,10,13-14,16,19,22-23,29-30,36,40,43-54H2,1-3H3/b11-8+,12-9+,18-15+,20-17+,24-21+,27-25+,28-26+,33-31+,35-32+,37-34+,41-38+,42-39+
• InChIKey: MSBUQWGOIYYJQP-IPXYFQHZSA-N
• XLogP: 16.47
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.34
LogP ≤ 5	16.47
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-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134750575) is [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is MSBUQWGOIYYJQP-IPXYFQHZSA-N. The full InChI is InChI=1S/C58H88O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,15,17-18,20-21,24-28,31-35,37-39,41-42,55H,4-7,10,13-14,16,19,22-23,29-30,36,40,43-54H2,1-3H3/b11-8+,12-9+,18-15+,20-17+,24-21+,27-25+,28-26+,33-31+,35-32+,37-34+,41-38+,42-39+.

What are the key properties of [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 881.34 g/mol, XLogP of 16.47, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-2-[(7E,10E,13E,16E)-nonadeca-7,10,13,16-tetraenoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134750575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).