1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one

C11H17N2O+ — CID 2264882

IUPAC1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one
SMILESC=Cn1cc[n+](CC(=O)C(C)(C)C)c1
InChIInChI=1S/C11H17N2O/c1-5-12-6-7-13(9-12)8-10(14)11(2,3)4/h5-7,9H,1,8H2,2-4H3/q+1
InChIKeyQVSJLWVACPRPIK-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.49
Rot. Bonds3

About 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one

1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one (PubChem CID 2264882) has the molecular formula C11H17N2O+ and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one
PubChem CID2264882
Molecular FormulaC11H17N2O+
Molecular Weight193.27 g/mol
Exact Mass193.13
IUPAC Name1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one
SMILESC=Cn1cc[n+](CC(=O)C(C)(C)C)c1
InChIInChI=1S/C11H17N2O/c1-5-12-6-7-13(9-12)8-10(14)11(2,3)4/h5-7,9H,1,8H2,2-4H3/q+1
InChIKeyQVSJLWVACPRPIK-UHFFFAOYSA-N
XLogP1.49
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-Methyl-1H-imidazol-2-yl)ethan-1-one
CID 14339671
1-(1H-Imidazol-1-yl)-2,2-dimethyl-1-propanone
CID 545333
3-hexadecyl-1-(2-oxopropyl)-1H-imidazol-3-ium bromide
CID 16187389
1-Butyl-3-methylimidazolium Acetate
CID 15953398
1-(1-ethyl-1H-imidazol-2-yl)ethan-1-one
CID 23564055
1-(1-methyl-1H-imidazol-2-yl)propan-1-one
CID 60660029
3-(3,3-dimethyl-2-oxobutyl)-1-vinyl-1H-imidazol-3-ium bromide
CID 2881597
(NE)-N-[[1-(3,3-dimethylbutyl)imidazol-2-yl]methylidene]hydroxylamine
CID 136240115
4-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 58664383
3-methyl-1-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 60758001
1-(1-methyl-1H-imidazol-2-yl)propan-2-one
CID 60758006
1-(1-methyl-1H-imidazol-2-yl)butan-2-one
CID 60758008

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one (CID 2264882) is 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one is C=Cn1cc[n+](CC(=O)C(C)(C)C)c1.
What is the InChIKey of 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one?
The InChIKey is QVSJLWVACPRPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O/c1-5-12-6-7-13(9-12)8-10(14)11(2,3)4/h5-7,9H,1,8H2,2-4H3/q+1.
What are the key properties of 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one?
1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one has a molecular weight of 193.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenylimidazol-1-ium-1-yl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2264882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).