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

C15H25NO3 — CID 141157580

IUPACethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCCCCCN1CC(C(=O)OCC)=CC1=O
InChIInChI=1S/C15H25NO3/c1-3-5-6-7-8-9-10-16-12-13(11-14(16)17)15(18)19-4-2/h11H,3-10,12H2,1-2H3
InChIKeyYXSBWMOWRRBAHL-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.68
Rot. Bonds9

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

ethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 141157580) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID141157580
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nameethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCCCCCN1CC(C(=O)OCC)=CC1=O
InChIInChI=1S/C15H25NO3/c1-3-5-6-7-8-9-10-16-12-13(11-14(16)17)15(18)19-4-2/h11H,3-10,12H2,1-2H3
InChIKeyYXSBWMOWRRBAHL-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.68
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-octyl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate (CID 141157580) is ethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate is CCCCCCCCN1CC(C(=O)OCC)=CC1=O.
What is the InChIKey of ethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is YXSBWMOWRRBAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-3-5-6-7-8-9-10-16-12-13(11-14(16)17)15(18)19-4-2/h11H,3-10,12H2,1-2H3.
What are the key properties of ethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-octyl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 141157580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).