[3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate

C53H100O6 — CID 138127513

About [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate

[3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate (PubChem CID 138127513) has the molecular formula C53H100O6 and a molecular weight of 833.38 g/mol. Its IUPAC name is [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate
• PubChem CID: 138127513
• Molecular Formula: C53H100O6
• Molecular Weight: 833.38 g/mol
• Exact Mass: 832.75
• IUPAC Name: [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate
• SMILES: CCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H100O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h33,36,50H,4-32,34-35,37-49H2,1-3H3/b36-33-
• InChIKey: BKNKZYFZOSBFOA-NECWGFRUSA-N
• XLogP: 16.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.38
LogP ≤ 5	16.98
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)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate?

The IUPAC name of [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate (CID 138127513) is [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate.

What is the SMILES notation for [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate?

The canonical SMILES for [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate is CCCCCC/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate?

The InChIKey is BKNKZYFZOSBFOA-NECWGFRUSA-N. The full InChI is InChI=1S/C53H100O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-22-20-17-14-11-8-5-2/h33,36,50H,4-32,34-35,37-49H2,1-3H3/b36-33-.

What are the key properties of [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate?

[3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate has a molecular weight of 833.38 g/mol, XLogP of 16.98, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-dodec-5-enoyl]oxy-2-hexadecanoyloxypropyl] docosanoate is sourced from PubChem (CID 138127513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).