[(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate

C26H47NO3 — CID 101316385

IUPAC[(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESC/C=C/CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26(29)24-21-22-25(28)27-24/h2-3,24H,4-23H2,1H3,(H,27,28)/b3-2+/t24-/m0/s1
InChIKeyLABSIDCLFQQRTK-JXWZZRIFSA-N
MW421.67 g/mol
LogP7.02
Rot. Bonds20

About [(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate

[(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 101316385) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is [(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID101316385
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name[(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESC/C=C/CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26(29)24-21-22-25(28)27-24/h2-3,24H,4-23H2,1H3,(H,27,28)/b3-2+/t24-/m0/s1
InChIKeyLABSIDCLFQQRTK-JXWZZRIFSA-N
XLogP7.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 57.02
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-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-tridec-9-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316252
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
[(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
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771

Frequently Asked Questions

What is the IUPAC name of [(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate (CID 101316385) is [(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate is C/C=C/CCCCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of [(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is LABSIDCLFQQRTK-JXWZZRIFSA-N. The full InChI is InChI=1S/C26H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30-26(29)24-21-22-25(28)27-24/h2-3,24H,4-23H2,1H3,(H,27,28)/b3-2+/t24-/m0/s1.
What are the key properties of [(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate?
[(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 421.67 g/mol, XLogP of 7.02, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-henicos-19-enyl] (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 101316385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).