1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one

C14H24N2O — CID 114973012

IUPAC1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one
SMILESCCn1ccnc1C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C14H24N2O/c1-6-16-8-7-15-13(16)12(17)9-11(2)10-14(3,4)5/h7-8,11H,6,9-10H2,1-5H3
InChIKeyCFRIQYAZAJUNEF-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.55
Rot. Bonds5

About 1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one

1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one (PubChem CID 114973012) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one
PubChem CID114973012
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one
SMILESCCn1ccnc1C(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C14H24N2O/c1-6-16-8-7-15-13(16)12(17)9-11(2)10-14(3,4)5/h7-8,11H,6,9-10H2,1-5H3
InChIKeyCFRIQYAZAJUNEF-UHFFFAOYSA-N
XLogP3.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one
CID 116614691
1-(1-ethylimidazol-2-yl)-4-methoxy-3-methylbutan-1-one
CID 105101248
4-amino-1-(1-ethylimidazol-2-yl)-4-methylpentan-1-one
CID 116571399
5-amino-1-(1-ethylimidazol-2-yl)-4-methylpentan-1-one
CID 116607603
3-(4-aminophenyl)-1-(1-ethylimidazol-2-yl)butan-1-one
CID 116612792
1-(1-ethylimidazol-2-yl)-3-methoxy-3-methylbutan-1-one
CID 103023250
1-(1-ethylimidazol-2-yl)-2-hydroxy-2-methylbutan-1-one
CID 103446629
1-(1-ethylimidazol-2-yl)-3-(methylamino)propan-1-one
CID 116561163
1-(1-ethylimidazol-2-yl)-N,3,5,5-tetramethylhexan-1-amine
CID 115860234
2-(1-ethylimidazol-2-yl)-2-oxoacetic acid
CID 66669024
2-ethoxy-1-(1-ethylimidazol-2-yl)-2-methylpropan-1-one
CID 116710204
2-(dimethylamino)-1-(1-ethylimidazol-2-yl)-2-methylbutan-1-one
CID 79052166

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one (CID 114973012) is 1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one is CCn1ccnc1C(=O)CC(C)CC(C)(C)C.
What is the InChIKey of 1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one?
The InChIKey is CFRIQYAZAJUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-6-16-8-7-15-13(16)12(17)9-11(2)10-14(3,4)5/h7-8,11H,6,9-10H2,1-5H3.
What are the key properties of 1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one?
1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one has a molecular weight of 236.36 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 114973012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).