1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one

C13H22N2O3 — CID 167225834

IUPAC1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one
SMILESCOC(C)(C)CCOC(C)(C)C(=O)n1ccnc1
InChIInChI=1S/C13H22N2O3/c1-12(2,17-5)6-9-18-13(3,4)11(16)15-8-7-14-10-15/h7-8,10H,6,9H2,1-5H3
InChIKeyJQGLIRTWELRUIJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.13
Rot. Bonds6

About 1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one

1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one (PubChem CID 167225834) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one
PubChem CID167225834
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one
SMILESCOC(C)(C)CCOC(C)(C)C(=O)n1ccnc1
InChIInChI=1S/C13H22N2O3/c1-12(2,17-5)6-9-18-13(3,4)11(16)15-8-7-14-10-15/h7-8,10H,6,9H2,1-5H3
InChIKeyJQGLIRTWELRUIJ-UHFFFAOYSA-N
XLogP2.13
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl imidazole-1-carboxylate
CID 89467135
2-methoxyethyl imidazole-1-carboxylate
CID 10583275
2-(3-ethylphenoxy)-1-imidazol-1-yl-2-methylpropan-1-one
CID 82120984
2-(2,4-dimethylphenoxy)-1-imidazol-1-yl-2-methylpropan-1-one
CID 82120993
(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 123239820
(NE)-N-(1-imidazol-1-yl-2-methoxy-2-methylpropylidene)hydroxylamine
CID 88687891
2-(2,3-dimethylphenoxy)-1-imidazol-1-yl-2-methylpropan-1-one
CID 82120994
2-(3,4-difluorophenoxy)-1-imidazol-1-yl-2-methylpropan-1-one
CID 82122738
1-imidazol-1-yl-6-methoxyhexan-1-one
CID 58939130
4,4,4-trifluorobutyl imidazole-1-carboxylate
CID 71419641
butyl imidazole-1-carboxylate
CID 12840941

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one?
The IUPAC name of 1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one (CID 167225834) is 1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one.
What is the SMILES notation for 1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one?
The canonical SMILES for 1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one is COC(C)(C)CCOC(C)(C)C(=O)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one?
The InChIKey is JQGLIRTWELRUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-12(2,17-5)6-9-18-13(3,4)11(16)15-8-7-14-10-15/h7-8,10H,6,9H2,1-5H3.
What are the key properties of 1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one?
1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-2-(3-methoxy-3-methylbutoxy)-2-methylpropan-1-one is sourced from PubChem (CID 167225834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).