5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one

C14H24ClNO — CID 142840925

IUPAC5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one
SMILESCCCN1C(=O)CCC1/C=C/CCCCCCl
InChIInChI=1S/C14H24ClNO/c1-2-12-16-13(9-10-14(16)17)8-6-4-3-5-7-11-15/h6,8,13H,2-5,7,9-12H2,1H3/b8-6+
InChIKeyBCPDWHARVSIBCV-SOFGYWHQSA-N
MW257.80 g/mol
LogP3.74
Rot. Bonds8

About 5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one

5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one (PubChem CID 142840925) has the molecular formula C14H24ClNO and a molecular weight of 257.80 g/mol. Its IUPAC name is 5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one
PubChem CID142840925
Molecular FormulaC14H24ClNO
Molecular Weight257.80 g/mol
Exact Mass257.15
IUPAC Name5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one
SMILESCCCN1C(=O)CCC1/C=C/CCCCCCl
InChIInChI=1S/C14H24ClNO/c1-2-12-16-13(9-10-14(16)17)8-6-4-3-5-7-11-15/h6,8,13H,2-5,7,9-12H2,1H3/b8-6+
InChIKeyBCPDWHARVSIBCV-SOFGYWHQSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.80
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one?
The IUPAC name of 5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one (CID 142840925) is 5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one.
What is the SMILES notation for 5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one?
The canonical SMILES for 5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one is CCCN1C(=O)CCC1/C=C/CCCCCCl.
What is the InChIKey of 5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one?
The InChIKey is BCPDWHARVSIBCV-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H24ClNO/c1-2-12-16-13(9-10-14(16)17)8-6-4-3-5-7-11-15/h6,8,13H,2-5,7,9-12H2,1H3/b8-6+.
What are the key properties of 5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one?
5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one has a molecular weight of 257.80 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-7-chlorohept-1-enyl]-1-propylpyrrolidin-2-one is sourced from PubChem (CID 142840925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).