1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine

C36H67NO2 — CID 53304085

About 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine

1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine (PubChem CID 53304085) has the molecular formula C36H67NO2 and a molecular weight of 545.94 g/mol. Its IUPAC name is 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine
• PubChem CID: 53304085
• Molecular Formula: C36H67NO2
• Molecular Weight: 545.94 g/mol
• Exact Mass: 545.52
• IUPAC Name: 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine
• SMILES: CCC/C=C\CCCCCCCOC(CN1CCCC1)OCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C36H67NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-30-34-39-36(35-37-31-27-28-32-37)38-33-29-25-23-21-14-12-10-8-6-4-2/h8,10-11,13,16-17,36H,3-7,9,12,14-15,18-35H2,1-2H3/b10-8-,13-11-,17-16-
• InChIKey: VHZULXBYPBGPRY-MHAZYDJISA-N
• XLogP: 10.95
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.94
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine?

The IUPAC name of 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine (CID 53304085) is 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine.

What is the SMILES notation for 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine?

The canonical SMILES for 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine is CCC/C=C\CCCCCCCOC(CN1CCCC1)OCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine?

The InChIKey is VHZULXBYPBGPRY-MHAZYDJISA-N. The full InChI is InChI=1S/C36H67NO2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-30-34-39-36(35-37-31-27-28-32-37)38-33-29-25-23-21-14-12-10-8-6-4-2/h8,10-11,13,16-17,36H,3-7,9,12,14-15,18-35H2,1-2H3/b10-8-,13-11-,17-16-.

What are the key properties of 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine?

1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine has a molecular weight of 545.94 g/mol, XLogP of 10.95, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(Z)-dodec-8-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoxy]ethyl]pyrrolidine is sourced from PubChem (CID 53304085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).