[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate

C61H110O6 — CID 165271691

About [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate

[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 165271691) has the molecular formula C61H110O6 and a molecular weight of 939.54 g/mol. Its IUPAC name is [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 165271691
• Molecular Formula: C61H110O6
• Molecular Weight: 939.54 g/mol
• Exact Mass: 938.83
• IUPAC Name: [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,32,58H,4-17,19-20,22-24,30-31,33-57H2,1-3H3/b21-18-,28-25-,29-26-,32-27-
• InChIKey: OYDPSWDUKLRDNF-GIKFAZOESA-N
• XLogP: 19.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.54
LogP ≤ 5	19.43
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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate (CID 165271691) is [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is OYDPSWDUKLRDNF-GIKFAZOESA-N. The full InChI is InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,32,58H,4-17,19-20,22-24,30-31,33-57H2,1-3H3/b21-18-,28-25-,29-26-,32-27-.

What are the key properties of [2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate?

[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 939.54 g/mol, XLogP of 19.43, 53 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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 165271691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).