3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione

C38H71NO2 — CID 6365999

IUPAC3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCC/C=C/CC1CC(=O)N(CCCCCCCCCCCCCCCCCC)C1=O
InChIInChI=1S/C38H71NO2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-37(40)35-36(38(39)41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29,31,36H,3-28,30,32-35H2,1-2H3/b31-29+
InChIKeyPQNJPWTVYGXVTK-OWWNRXNESA-N
MW573.99 g/mol
LogP12.27
Rot. Bonds31

About 3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione

3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione (PubChem CID 6365999) has the molecular formula C38H71NO2 and a molecular weight of 573.99 g/mol. Its IUPAC name is 3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione
PubChem CID6365999
Molecular FormulaC38H71NO2
Molecular Weight573.99 g/mol
Exact Mass573.55
IUPAC Name3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione
SMILESCCCCCCCCCCCCC/C=C/CC1CC(=O)N(CCCCCCCCCCCCCCCCCC)C1=O
InChIInChI=1S/C38H71NO2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-37(40)35-36(38(39)41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29,31,36H,3-28,30,32-35H2,1-2H3/b31-29+
InChIKeyPQNJPWTVYGXVTK-OWWNRXNESA-N
XLogP12.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.99
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

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
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
(E)-3-[bis[3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]propyl]carbamoyl]henicos-5-enoic acid
CID 102330410
3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 172907326
(3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione
CID 98105838
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
3-docos-2-enyloxolane-2,5-dione
CID 88737726
ethane;1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784408
1-[2-[2-[2-[2-[2,5-dioxo-3-[(E)-tetracont-1-enyl]pyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]-3-[(E)-hexatriacont-1-enyl]pyrrolidine-2,5-dione
CID 6441938
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
1-[2-[2-[2-[2-(3-dotetracontyl-2,5-dioxopyrrolidin-1-yl)ethylamino]ethylamino]ethylamino]ethyl]-3-tetracontylpyrrolidine-2,5-dione
CID 101132594

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione (CID 6365999) is 3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione is CCCCCCCCCCCCC/C=C/CC1CC(=O)N(CCCCCCCCCCCCCCCCCC)C1=O.
What is the InChIKey of 3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione?
The InChIKey is PQNJPWTVYGXVTK-OWWNRXNESA-N. The full InChI is InChI=1S/C38H71NO2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-37(40)35-36(38(39)41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h29,31,36H,3-28,30,32-35H2,1-2H3/b31-29+.
What are the key properties of 3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione?
3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione has a molecular weight of 573.99 g/mol, XLogP of 12.27, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione is sourced from PubChem (CID 6365999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).