[2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate

C58H108O6 — CID 138201055

About [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate

[2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate (PubChem CID 138201055) has the molecular formula C58H108O6 and a molecular weight of 901.50 g/mol. Its IUPAC name is [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
• PubChem CID: 138201055
• Molecular Formula: C58H108O6
• Molecular Weight: 901.50 g/mol
• Exact Mass: 900.81
• IUPAC Name: [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h18,21,28-29,55H,4-17,19-20,22-27,30-54H2,1-3H3/b21-18-,29-28-
• InChIKey: LEPYQEFPNNZUAV-ZJURYANESA-N
• XLogP: 18.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.50
LogP ≤ 5	18.71
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-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate (CID 138201055) is [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

The InChIKey is LEPYQEFPNNZUAV-ZJURYANESA-N. The full InChI is InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h18,21,28-29,55H,4-17,19-20,22-27,30-54H2,1-3H3/b21-18-,29-28-.

What are the key properties of [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate?

[2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate has a molecular weight of 901.50 g/mol, XLogP of 18.71, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-octadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 138201055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).