ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate

C14H21NO2 — CID 18785717

IUPACethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate
SMILESC/C=C/Cn1c(C(=O)OCC)cc(CC)c1C
InChIInChI=1S/C14H21NO2/c1-5-8-9-15-11(4)12(6-2)10-13(15)14(16)17-7-3/h5,8,10H,6-7,9H2,1-4H3/b8-5+
InChIKeyIDHOVERNNIECCT-VMPITWQZSA-N
MW235.33 g/mol
LogP3.11
Rot. Bonds5

About ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate

ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate (PubChem CID 18785717) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate
PubChem CID18785717
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate
SMILESC/C=C/Cn1c(C(=O)OCC)cc(CC)c1C
InChIInChI=1S/C14H21NO2/c1-5-8-9-15-11(4)12(6-2)10-13(15)14(16)17-7-3/h5,8,10H,6-7,9H2,1-4H3/b8-5+
InChIKeyIDHOVERNNIECCT-VMPITWQZSA-N
XLogP3.11
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate (CID 18785717) is ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate is C/C=C/Cn1c(C(=O)OCC)cc(CC)c1C.
What is the InChIKey of ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate?
The InChIKey is IDHOVERNNIECCT-VMPITWQZSA-N. The full InChI is InChI=1S/C14H21NO2/c1-5-8-9-15-11(4)12(6-2)10-13(15)14(16)17-7-3/h5,8,10H,6-7,9H2,1-4H3/b8-5+.
What are the key properties of ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate?
ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate is sourced from PubChem (CID 18785717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).