[3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate

C67H124O6 — CID 131762317

About [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate

[3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate (PubChem CID 131762317) has the molecular formula C67H124O6 and a molecular weight of 1025.72 g/mol. Its IUPAC name is [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate
• PubChem CID: 131762317
• Molecular Formula: C67H124O6
• Molecular Weight: 1025.72 g/mol
• Exact Mass: 1024.94
• IUPAC Name: [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-30,64H,4-24,31-63H2,1-3H3/b28-25-,29-26-,30-27-
• InChIKey: CPPZQTMBICOAJQ-IUPFWZBJSA-N
• XLogP: 22.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.72
LogP ≤ 5	22.00
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 [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate (CID 131762317) is [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate?

The InChIKey is CPPZQTMBICOAJQ-IUPFWZBJSA-N. The full InChI is InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-30,64H,4-24,31-63H2,1-3H3/b28-25-,29-26-,30-27-.

What are the key properties of [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate?

[3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate has a molecular weight of 1025.72 g/mol, XLogP of 22.00, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 131762317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).