[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C57H90O6 — CID 134765283

About [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 134765283) has the molecular formula C57H90O6 and a molecular weight of 871.34 g/mol. Its IUPAC name is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 134765283
• Molecular Formula: C57H90O6
• Molecular Weight: 871.34 g/mol
• Exact Mass: 870.67
• IUPAC Name: [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCCCC(=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/C/C=C/CC
• InChI: InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25,27,30-32,34,38,40-41,43,54H,4-6,9,12-13,15,18,21-22,24,26,28-29,33,35-37,39,42,44-53H2,1-3H3/b10-7+,11-8+,17-14+,19-16+,23-20+,27-25+,32-30+,34-31+,41-38+,43-40+
• InChIKey: RUXLZQSBNXPYDE-CCJKBBOUSA-N
• XLogP: 16.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.34
LogP ≤ 5	16.53
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-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 134765283) is [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C=C/C=C/CCCCCCCCCC(=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/C/C=C/CC.

What is the InChIKey of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is RUXLZQSBNXPYDE-CCJKBBOUSA-N. The full InChI is InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25,27,30-32,34,38,40-41,43,54H,4-6,9,12-13,15,18,21-22,24,26,28-29,33,35-37,39,42,44-53H2,1-3H3/b10-7+,11-8+,17-14+,19-16+,23-20+,27-25+,32-30+,34-31+,41-38+,43-40+.

What are the key properties of [3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

[3-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-2-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 871.34 g/mol, XLogP of 16.53, 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-[(11E,13E,15E)-octadeca-11,13,15-trienoyl]oxypropyl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 134765283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).