triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate

C29H55NO3Pb — CID 54598466

IUPACtriethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)O[Pb](CC)(CC)CC)CC1=O
InChIInChI=1S/C23H41NO3.3C2H5.Pb/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25;3*1-2;/h9-10,21H,2-8,11-20H2,1H3,(H,26,27);3*1H2,2H3;/q;;;;+1/p-1/b10-9-;;;;
InChIKeyJDESXQHTEDWKAA-HKIWRJGFSA-M
MW672.96 g/mol
LogP8.42
Rot. Bonds21

About triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate

triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 54598466) has the molecular formula C29H55NO3Pb and a molecular weight of 672.96 g/mol. Its IUPAC name is triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametriethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID54598466
Molecular FormulaC29H55NO3Pb
Molecular Weight672.96 g/mol
Exact Mass673.39
IUPAC Nametriethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)O[Pb](CC)(CC)CC)CC1=O
InChIInChI=1S/C23H41NO3.3C2H5.Pb/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25;3*1-2;/h9-10,21H,2-8,11-20H2,1H3,(H,26,27);3*1H2,2H3;/q;;;;+1/p-1/b10-9-;;;;
InChIKeyJDESXQHTEDWKAA-HKIWRJGFSA-M
XLogP8.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.96
LogP ≤ 58.42
H-Bond Donors ≤ 50
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 triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate (CID 54598466) is triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate is CCCCCCCC/C=C\CCCCCCCCN1CC(C(=O)O[Pb](CC)(CC)CC)CC1=O.
What is the InChIKey of triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JDESXQHTEDWKAA-HKIWRJGFSA-M. The full InChI is InChI=1S/C23H41NO3.3C2H5.Pb/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23(26)27)19-22(24)25;3*1-2;/h9-10,21H,2-8,11-20H2,1H3,(H,26,27);3*1H2,2H3;/q;;;;+1/p-1/b10-9-;;;;.
What are the key properties of triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate?
triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 672.96 g/mol, XLogP of 8.42, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for triethylplumbyl 1-[(Z)-octadec-9-enyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 54598466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).