[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate

C27H49NO3 — CID 101316391

IUPAC[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC/C=C/CCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-27(30)25-22-23-26(29)28-25/h17-18,25H,2-16,19-24H2,1H3,(H,28,29)/b18-17+/t25-/m0/s1
InChIKeyJGCFIDYXMOKPJH-ZAGXWJKOSA-N
MW435.69 g/mol
LogP7.41
Rot. Bonds21

About [(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate

[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 101316391) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is [(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID101316391
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Name[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCC/C=C/CCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-27(30)25-22-23-26(29)28-25/h17-18,25H,2-16,19-24H2,1H3,(H,28,29)/b18-17+/t25-/m0/s1
InChIKeyJGCFIDYXMOKPJH-ZAGXWJKOSA-N
XLogP7.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325
[(E)-icos-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362
[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316300
dodec-4-enyl 5-oxopyrrolidine-2-carboxylate
CID 54310803
[(E)-pentadec-3-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316270
[(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316252
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087

Frequently Asked Questions

What is the IUPAC name of [(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate (CID 101316391) is [(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCC/C=C/CCCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of [(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JGCFIDYXMOKPJH-ZAGXWJKOSA-N. The full InChI is InChI=1S/C27H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-27(30)25-22-23-26(29)28-25/h17-18,25H,2-16,19-24H2,1H3,(H,28,29)/b18-17+/t25-/m0/s1.
What are the key properties of [(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 435.69 g/mol, XLogP of 7.41, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 101316391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).