dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate

C17H29NO3 — CID 54310802

IUPACdodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCC=CCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C17H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(20)15-12-13-16(19)18-15/h8-9,15H,2-7,10-14H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeySKSVNVCCHDTRAX-HNNXBMFYSA-N
MW295.42 g/mol
LogP3.51
Rot. Bonds11

About dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate

dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 54310802) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID54310802
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Namedodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCC=CCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C17H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(20)15-12-13-16(19)18-15/h8-9,15H,2-7,10-14H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeySKSVNVCCHDTRAX-HNNXBMFYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 54310802) is dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCC=CCCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is SKSVNVCCHDTRAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-2-3-4-5-6-7-8-9-10-11-14-21-17(20)15-12-13-16(19)18-15/h8-9,15H,2-7,10-14H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate?
dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-4-enyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 54310802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).