1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone

C15H23NO2 — CID 114470275

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone
SMILESC=C(C)CCOCC(=O)c1cc(C)n(CC)c1C
InChIInChI=1S/C15H23NO2/c1-6-16-12(4)9-14(13(16)5)15(17)10-18-8-7-11(2)3/h9H,2,6-8,10H2,1,3-5H3
InChIKeyFWQNBNRTCYXPTK-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.29
Rot. Bonds7

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone (PubChem CID 114470275) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone
PubChem CID114470275
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone
SMILESC=C(C)CCOCC(=O)c1cc(C)n(CC)c1C
InChIInChI=1S/C15H23NO2/c1-6-16-12(4)9-14(13(16)5)15(17)10-18-8-7-11(2)3/h9H,2,6-8,10H2,1,3-5H3
InChIKeyFWQNBNRTCYXPTK-UHFFFAOYSA-N
XLogP3.29
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-dimethylcyclohexyl)oxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 114341619
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(6-methylcyclohex-3-en-1-yl)methoxy]ethanone
CID 62030051
2-[(2-bromophenyl)methoxy]-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 82809714
2-(diethylamino)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43226614
2-cyclopentyloxy-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 43799424
2-(3,5-difluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62400323
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate
CID 8642152
2-[(2-amino-2-oxoethyl)-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]acetamide
CID 62921896
2-(2,4-dichlorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 60625948
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8634298
2-(4,4-dimethylpiperidin-1-yl)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62923985
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbutylsulfanyl)ethanone
CID 113225827

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone (CID 114470275) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone is C=C(C)CCOCC(=O)c1cc(C)n(CC)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone?
The InChIKey is FWQNBNRTCYXPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-6-16-12(4)9-14(13(16)5)15(17)10-18-8-7-11(2)3/h9H,2,6-8,10H2,1,3-5H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone has a molecular weight of 249.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-methylbut-3-enoxy)ethanone is sourced from PubChem (CID 114470275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).