ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate

C13H21NO3 — CID 141157587

IUPACethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCCCN1CC(C(=O)OCC)=CC1=O
InChIInChI=1S/C13H21NO3/c1-3-5-6-7-8-14-10-11(9-12(14)15)13(16)17-4-2/h9H,3-8,10H2,1-2H3
InChIKeyGQJNGCSPBJTOBO-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.90
Rot. Bonds7

About ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 141157587) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID141157587
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCCCN1CC(C(=O)OCC)=CC1=O
InChIInChI=1S/C13H21NO3/c1-3-5-6-7-8-14-10-11(9-12(14)15)13(16)17-4-2/h9H,3-8,10H2,1-2H3
InChIKeyGQJNGCSPBJTOBO-UHFFFAOYSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate (CID 141157587) is ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate is CCCCCCN1CC(C(=O)OCC)=CC1=O.
What is the InChIKey of ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is GQJNGCSPBJTOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-6-7-8-14-10-11(9-12(14)15)13(16)17-4-2/h9H,3-8,10H2,1-2H3.
What are the key properties of ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 141157587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).