[2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate

C69H130O6 — CID 165193294

About [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate

[2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate (PubChem CID 165193294) has the molecular formula C69H130O6 and a molecular weight of 1055.79 g/mol. Its IUPAC name is [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate
• PubChem CID: 165193294
• Molecular Formula: C69H130O6
• Molecular Weight: 1055.79 g/mol
• Exact Mass: 1054.99
• IUPAC Name: [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-38-29-26-23-20-17-14-11-8-5-2/h26,29-31,66H,4-25,27-28,32-65H2,1-3H3/b29-26-,31-30-
• InChIKey: BYGUBAJXEJJOEF-IHMPCVOMSA-N
• XLogP: 23.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.79
LogP ≤ 5	23.00
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 [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate?

The IUPAC name of [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate (CID 165193294) is [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate.

What is the SMILES notation for [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate?

The canonical SMILES for [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate?

The InChIKey is BYGUBAJXEJJOEF-IHMPCVOMSA-N. The full InChI is InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-38-29-26-23-20-17-14-11-8-5-2/h26,29-31,66H,4-25,27-28,32-65H2,1-3H3/b29-26-,31-30-.

What are the key properties of [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate?

[2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate has a molecular weight of 1055.79 g/mol, XLogP of 23.00, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] (Z)-octacos-17-enoate is sourced from PubChem (CID 165193294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).