[1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate

C65H122O6 — CID 165325885

About [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate

[1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate (PubChem CID 165325885) has the molecular formula C65H122O6 and a molecular weight of 999.68 g/mol. Its IUPAC name is [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 165325885
• Molecular Formula: C65H122O6
• Molecular Weight: 999.68 g/mol
• Exact Mass: 998.92
• IUPAC Name: [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h27-28,30-31,62H,4-26,29,32-61H2,1-3H3/b30-27-,31-28-
• InChIKey: XYTQUBFLZDJCBK-GEADDECUSA-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 [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate (CID 165325885) is [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate?

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

What are the key properties of [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate?

[1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate 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 [1-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 165325885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).