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

C14H23NO3 — CID 141157582

IUPACethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCCCCN1CC(C(=O)OCC)=CC1=O
InChIInChI=1S/C14H23NO3/c1-3-5-6-7-8-9-15-11-12(10-13(15)16)14(17)18-4-2/h10H,3-9,11H2,1-2H3
InChIKeyVIUIRJQYPRBKCO-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.29
Rot. Bonds8

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

ethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 141157582) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID141157582
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCCCCCCN1CC(C(=O)OCC)=CC1=O
InChIInChI=1S/C14H23NO3/c1-3-5-6-7-8-9-15-11-12(10-13(15)16)14(17)18-4-2/h10H,3-9,11H2,1-2H3
InChIKeyVIUIRJQYPRBKCO-UHFFFAOYSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.29
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-heptyl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate (CID 141157582) is ethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate is CCCCCCCN1CC(C(=O)OCC)=CC1=O.
What is the InChIKey of ethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is VIUIRJQYPRBKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-5-6-7-8-9-15-11-12(10-13(15)16)14(17)18-4-2/h10H,3-9,11H2,1-2H3.
What are the key properties of ethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-heptyl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 141157582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).