[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

C58H88O6 — CID 134774195

About [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate

[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (PubChem CID 134774195) has the molecular formula C58H88O6 and a molecular weight of 881.34 g/mol. Its IUPAC name is [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 134774195
• Molecular Formula: C58H88O6
• Molecular Weight: 881.34 g/mol
• Exact Mass: 880.66
• IUPAC Name: [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)OC(=O)CC/C=C/C/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/h8-9,11-12,15-21,24-28,31,33-34,37,39,42-43,46,55H,4-7,10,13-14,22-23,29-30,32,35-36,38,40-41,44-45,47-54H2,1-3H3/b11-8+,12-9+,18-15+,19-16+,20-17+,24-21+,27-25+,28-26+,33-31+,37-34+,42-39+,46-43+
• InChIKey: VSOCTYNKLQGRBA-BXNCUMGCSA-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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate (CID 134774195) is [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

The InChIKey is VSOCTYNKLQGRBA-BXNCUMGCSA-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/h8-9,11-12,15-21,24-28,31,33-34,37,39,42-43,46,55H,4-7,10,13-14,22-23,29-30,32,35-36,38,40-41,44-45,47-54H2,1-3H3/b11-8+,12-9+,18-15+,19-16+,20-17+,24-21+,27-25+,28-26+,33-31+,37-34+,42-39+,46-43+.

What are the key properties of [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate?

[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate 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-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]oxypropyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134774195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).