1,2-diethyl-5-tridec-12-enylpyrrolidine

C21H41N — CID 581182

IUPAC1,2-diethyl-5-tridec-12-enylpyrrolidine
SMILESC=CCCCCCCCCCCCC1CCC(CC)N1CC
InChIInChI=1S/C21H41N/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-19-18-20(5-2)22(21)6-3/h4,20-21H,1,5-19H2,2-3H3
InChIKeyAFPCYOKSDHWXAM-UHFFFAOYSA-N
MW307.57 g/mol
LogP6.73
Rot. Bonds14

About 1,2-diethyl-5-tridec-12-enylpyrrolidine

1,2-diethyl-5-tridec-12-enylpyrrolidine (PubChem CID 581182) has the molecular formula C21H41N and a molecular weight of 307.57 g/mol. Its IUPAC name is 1,2-diethyl-5-tridec-12-enylpyrrolidine.

Molecular Properties

Compound Name1,2-diethyl-5-tridec-12-enylpyrrolidine
PubChem CID581182
Molecular FormulaC21H41N
Molecular Weight307.57 g/mol
Exact Mass307.32
IUPAC Name1,2-diethyl-5-tridec-12-enylpyrrolidine
SMILESC=CCCCCCCCCCCCC1CCC(CC)N1CC
InChIInChI=1S/C21H41N/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-19-18-20(5-2)22(21)6-3/h4,20-21H,1,5-19H2,2-3H3
InChIKeyAFPCYOKSDHWXAM-UHFFFAOYSA-N
XLogP6.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.57
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2-diethyl-5-tridec-12-enylpyrrolidine?
The IUPAC name of 1,2-diethyl-5-tridec-12-enylpyrrolidine (CID 581182) is 1,2-diethyl-5-tridec-12-enylpyrrolidine.
What is the SMILES notation for 1,2-diethyl-5-tridec-12-enylpyrrolidine?
The canonical SMILES for 1,2-diethyl-5-tridec-12-enylpyrrolidine is C=CCCCCCCCCCCCC1CCC(CC)N1CC.
What is the InChIKey of 1,2-diethyl-5-tridec-12-enylpyrrolidine?
The InChIKey is AFPCYOKSDHWXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N/c1-4-7-8-9-10-11-12-13-14-15-16-17-21-19-18-20(5-2)22(21)6-3/h4,20-21H,1,5-19H2,2-3H3.
What are the key properties of 1,2-diethyl-5-tridec-12-enylpyrrolidine?
1,2-diethyl-5-tridec-12-enylpyrrolidine has a molecular weight of 307.57 g/mol, XLogP of 6.73, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-5-tridec-12-enylpyrrolidine is sourced from PubChem (CID 581182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).