[3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate

C57H104O6 — CID 138286797

About [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate

[3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 138286797) has the molecular formula C57H104O6 and a molecular weight of 885.45 g/mol. Its IUPAC name is [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 138286797
• Molecular Formula: C57H104O6
• Molecular Weight: 885.45 g/mol
• Exact Mass: 884.78
• IUPAC Name: [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C57H104O6/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/h20,23,25,27,31,34,54H,4-19,21-22,24,26,28-30,32-33,35-53H2,1-3H3/b23-20-,27-25-,34-31-
• InChIKey: WDXXHYWJRXWRSY-OZFVSALUSA-N
• XLogP: 18.10
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.45
LogP ≤ 5	18.10
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-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate (CID 138286797) is [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is WDXXHYWJRXWRSY-OZFVSALUSA-N. The full InChI is InChI=1S/C57H104O6/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/h20,23,25,27,31,34,54H,4-19,21-22,24,26,28-30,32-33,35-53H2,1-3H3/b23-20-,27-25-,34-31-.

What are the key properties of [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate?

[3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 885.45 g/mol, XLogP of 18.10, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 138286797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).