(E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one

C12H18N2O — CID 103447433

IUPAC(E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one
SMILESC/C=C(\CC)C(=O)c1nccn1CCC
InChIInChI=1S/C12H18N2O/c1-4-8-14-9-7-13-12(14)11(15)10(5-2)6-3/h5,7,9H,4,6,8H2,1-3H3/b10-5+
InChIKeyZIUMTOHCIFPBGB-BJMVGYQFSA-N
MW206.29 g/mol
LogP2.83
Rot. Bonds5

About (E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one

(E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one (PubChem CID 103447433) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one
PubChem CID103447433
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one
SMILESC/C=C(\CC)C(=O)c1nccn1CCC
InChIInChI=1S/C12H18N2O/c1-4-8-14-9-7-13-12(14)11(15)10(5-2)6-3/h5,7,9H,4,6,8H2,1-3H3/b10-5+
InChIKeyZIUMTOHCIFPBGB-BJMVGYQFSA-N
XLogP2.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-propylimidazol-2-yl)pentan-1-one
CID 79404906
1-(1-propylimidazol-2-yl)heptan-1-one
CID 114972716
(E)-1-(1-propylimidazol-2-yl)pent-2-en-1-one
CID 103454256
4-hydroxy-1-(1-propylimidazol-2-yl)butan-1-one
CID 106677480
2,2-difluoro-1-(1-propylimidazol-2-yl)ethanone
CID 112574278
3-methylsulfanyl-1-(1-propylimidazol-2-yl)propan-1-one
CID 105100693
2-methoxy-1-(1-propylimidazol-2-yl)ethanone
CID 63977312
(2,6-dichlorophenyl)-(1-propylimidazol-2-yl)methanone
CID 61316276
1-(1-propylimidazol-2-yl)-2-propylsulfanylethanone
CID 65129636
(4-methylthiophen-3-yl)-(1-propylimidazol-2-yl)methanone
CID 79807838
2-(aminomethyl)-4-methyl-1-(1-propylimidazol-2-yl)pentan-1-one
CID 116598013
methyl 1-butylimidazole-2-carboxylate
CID 137346516

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one?
The IUPAC name of (E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one (CID 103447433) is (E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one is C/C=C(\CC)C(=O)c1nccn1CCC.
What is the InChIKey of (E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one?
The InChIKey is ZIUMTOHCIFPBGB-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-8-14-9-7-13-12(14)11(15)10(5-2)6-3/h5,7,9H,4,6,8H2,1-3H3/b10-5+.
What are the key properties of (E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one?
(E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one has a molecular weight of 206.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-1-(1-propylimidazol-2-yl)but-2-en-1-one is sourced from PubChem (CID 103447433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).