3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione

C36H61N3O4 — CID 102330398

About 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione

3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione (PubChem CID 102330398) has the molecular formula C36H61N3O4 and a molecular weight of 599.90 g/mol. Its IUPAC name is 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione
• PubChem CID: 102330398
• Molecular Formula: C36H61N3O4
• Molecular Weight: 599.90 g/mol
• Exact Mass: 599.47
• IUPAC Name: 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione
• SMILES: CCCCCCCCC/C=C/CC1CC(=O)N(CCNCCN2C(=O)CC(C/C=C/CCCCCCCCC)C2=O)C1=O
• InChI: InChI=1S/C36H61N3O4/c1-3-5-7-9-11-13-15-17-19-21-23-31-29-33(40)38(35(31)42)27-25-37-26-28-39-34(41)30-32(36(39)43)24-22-20-18-16-14-12-10-8-6-4-2/h19-22,31-32,37H,3-18,23-30H2,1-2H3/b21-19+,22-20+
• InChIKey: HRADYKHRFISDEA-FLFKKZLDSA-N
• XLogP: 7.50
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.90
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione?

The IUPAC name of 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione (CID 102330398) is 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione?

The canonical SMILES for 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione is CCCCCCCCC/C=C/CC1CC(=O)N(CCNCCN2C(=O)CC(C/C=C/CCCCCCCCC)C2=O)C1=O.

What is the InChIKey of 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione?

The InChIKey is HRADYKHRFISDEA-FLFKKZLDSA-N. The full InChI is InChI=1S/C36H61N3O4/c1-3-5-7-9-11-13-15-17-19-21-23-31-29-33(40)38(35(31)42)27-25-37-26-28-39-34(41)30-32(36(39)43)24-22-20-18-16-14-12-10-8-6-4-2/h19-22,31-32,37H,3-18,23-30H2,1-2H3/b21-19+,22-20+.

What are the key properties of 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione?

3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione has a molecular weight of 599.90 g/mol, XLogP of 7.50, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-dodec-2-enyl]-1-[2-[2-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]ethylamino]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 102330398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).