[3-[(4E,7E)-hexadeca-4,7-dienoyl]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

C58H90O6 — CID 134723508

About [3-[(4E,7E)-hexadeca-4,7-dienoyl]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-[(4E,7E)-hexadeca-4,7-dienoyl]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 134723508) has the molecular formula C58H90O6 and a molecular weight of 883.35 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]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-[(4E,7E)-hexadeca-4,7-dienoyl]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: 134723508
• Molecular Formula: C58H90O6
• Molecular Weight: 883.35 g/mol
• Exact Mass: 882.67
• IUPAC Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]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/C=C/C/C=C/C/C=C/CCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C58H90O6/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/h8,11,16-17,19-20,25-28,31-35,37,39,41-44,46,55H,4-7,9-10,12-15,18,21-24,29-30,36,38,40,45,47-54H2,1-3H3/b11-8+,19-16+,20-17+,27-25+,28-26+,33-31+,35-32+,37-34+,42-39+,44-41+,46-43+
• InChIKey: CEBOMFUUJIDSOS-DOZJOWLASA-N
• XLogP: 16.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.35
LogP ≤ 5	16.70
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'}

Frequently Asked Questions

What is the IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]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-[(4E,7E)-hexadeca-4,7-dienoyl]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 134723508) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]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-[(4E,7E)-hexadeca-4,7-dienoyl]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-[(4E,7E)-hexadeca-4,7-dienoyl]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/C=C/C/C=C/C/C=C/CCC(=O)OC(COC(=O)CC/C=C/C/C=C/CCCCCCCC)COC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC.

What is the InChIKey of [3-[(4E,7E)-hexadeca-4,7-dienoyl]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 CEBOMFUUJIDSOS-DOZJOWLASA-N. The full InChI is InChI=1S/C58H90O6/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/h8,11,16-17,19-20,25-28,31-35,37,39,41-44,46,55H,4-7,9-10,12-15,18,21-24,29-30,36,38,40,45,47-54H2,1-3H3/b11-8+,19-16+,20-17+,27-25+,28-26+,33-31+,35-32+,37-34+,42-39+,44-41+,46-43+.

What are the key properties of [3-[(4E,7E)-hexadeca-4,7-dienoyl]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-[(4E,7E)-hexadeca-4,7-dienoyl]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 883.35 g/mol, XLogP of 16.70, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4E,7E)-hexadeca-4,7-dienoyl]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 134723508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).