[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

C57H96O6 — CID 134782059

About [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate

[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (PubChem CID 134782059) has the molecular formula C57H96O6 and a molecular weight of 877.39 g/mol. Its IUPAC name is [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• PubChem CID: 134782059
• Molecular Formula: C57H96O6
• Molecular Weight: 877.39 g/mol
• Exact Mass: 876.72
• IUPAC Name: [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C57H96O6/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/h9,12,15,18,20-21,23-25,27,30,32,38,41,54H,4-8,10-11,13-14,16-17,19,22,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b12-9+,18-15+,23-20+,24-21+,27-25+,32-30+,41-38+
• InChIKey: YOLKEKLCPMTSLK-CZBFWMMRSA-N
• XLogP: 17.20
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.39
LogP ≤ 5	17.20
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-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The IUPAC name of [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate (CID 134782059) is [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate.

What is the SMILES notation for [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The canonical SMILES for [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCC/C=C/C/C=C/C/C=C/CCCCCCCC)OC(=O)CCCCCCCCC/C=C/CCCCCC.

What is the InChIKey of [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

The InChIKey is YOLKEKLCPMTSLK-CZBFWMMRSA-N. The full InChI is InChI=1S/C57H96O6/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/h9,12,15,18,20-21,23-25,27,30,32,38,41,54H,4-8,10-11,13-14,16-17,19,22,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b12-9+,18-15+,23-20+,24-21+,27-25+,32-30+,41-38+.

What are the key properties of [3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate?

[3-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate has a molecular weight of 877.39 g/mol, XLogP of 17.20, 46 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-[(E)-octadec-11-enoyl]oxypropyl] (5E,8E,11E)-icosa-5,8,11-trienoate is sourced from PubChem (CID 134782059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).