(3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione

C26H39NO2 — CID 98105838

IUPAC(3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCC/C=C/C[C@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C26H39NO2/c1-5-6-7-8-9-10-11-12-13-14-15-21-20-24(28)27(25(21)29)23-18-16-22(17-19-23)26(2,3)4/h13-14,16-19,21H,5-12,15,20H2,1-4H3/b14-13+/t21-/m0/s1
InChIKeyJHWJUKVZCSFSLL-ARKBFRDHSA-N
MW397.60 g/mol
LogP6.95
Rot. Bonds11

About (3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione

(3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione (PubChem CID 98105838) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione
PubChem CID98105838
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name(3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione
SMILESCCCCCCCCC/C=C/C[C@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C26H39NO2/c1-5-6-7-8-9-10-11-12-13-14-15-21-20-24(28)27(25(21)29)23-18-16-22(17-19-23)26(2,3)4/h13-14,16-19,21H,5-12,15,20H2,1-4H3/b14-13+/t21-/m0/s1
InChIKeyJHWJUKVZCSFSLL-ARKBFRDHSA-N
XLogP6.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.95
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)-hexadec-2-enyl]-1-octadecylpyrrolidine-2,5-dione
CID 6365999
3-ethyl-1-[4-(2-methylpentan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 146383825
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-[4-(2-methylbutan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 134410037
3-[3-[(E)-dodec-2-enyl]-2,5-dioxopyrrolidin-1-yl]butanoic acid
CID 172907326
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyldecanal
CID 139259707
2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyldecanal
CID 139259686
2-[4-(3-ethyl-2,5-dioxopyrrolidin-1-yl)phenyl]-N-octylacetamide
CID 166462604
3-methyl-1-(4-propylphenyl)pyrrolidine-2,5-dione;nonane
CID 163496658
4-[(3S)-3-butyl-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 98105119
(3S)-1-(4-chlorophenyl)-3-prop-2-enylpyrrolidine-2,5-dione
CID 6925610
(5R,8aR)-5-[(E)-dec-2-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11277414

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione (CID 98105838) is (3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione is CCCCCCCCC/C=C/C[C@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of (3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione?
The InChIKey is JHWJUKVZCSFSLL-ARKBFRDHSA-N. The full InChI is InChI=1S/C26H39NO2/c1-5-6-7-8-9-10-11-12-13-14-15-21-20-24(28)27(25(21)29)23-18-16-22(17-19-23)26(2,3)4/h13-14,16-19,21H,5-12,15,20H2,1-4H3/b14-13+/t21-/m0/s1.
What are the key properties of (3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione?
(3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione has a molecular weight of 397.60 g/mol, XLogP of 6.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-tert-butylphenyl)-3-[(E)-dodec-2-enyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98105838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).