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

C65H122O6 — CID 138150827

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

[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138150827) has the molecular formula C65H122O6 and a molecular weight of 999.68 g/mol. Its IUPAC name is [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138150827
• Molecular Formula: C65H122O6
• Molecular Weight: 999.68 g/mol
• Exact Mass: 998.92
• IUPAC Name: [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h27,30-32,62H,4-26,28-29,33-61H2,1-3H3/b30-27-,32-31-
• InChIKey: FEMRHUJCKIDZNV-RWYMCLCYSA-N
• XLogP: 21.44
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 59
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.68
LogP ≤ 5	21.44
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-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate (CID 138150827) is [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate.

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

The canonical SMILES for [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.

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

The InChIKey is FEMRHUJCKIDZNV-RWYMCLCYSA-N. The full InChI is InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h27,30-32,62H,4-26,28-29,33-61H2,1-3H3/b30-27-,32-31-.

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

[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 999.68 g/mol, XLogP of 21.44, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138150827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).