4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one

C9H14N2O2 — CID 107977511

IUPAC4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one
SMILESCOCCCC(=O)c1cn(C)cn1
InChIInChI=1S/C9H14N2O2/c1-11-6-8(10-7-11)9(12)4-3-5-13-2/h6-7H,3-5H2,1-2H3
InChIKeyZXEKNQCWFIFOPD-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.03
Rot. Bonds5

About 4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one

4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one (PubChem CID 107977511) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one
PubChem CID107977511
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one
SMILESCOCCCC(=O)c1cn(C)cn1
InChIInChI=1S/C9H14N2O2/c1-11-6-8(10-7-11)9(12)4-3-5-13-2/h6-7H,3-5H2,1-2H3
InChIKeyZXEKNQCWFIFOPD-UHFFFAOYSA-N
XLogP1.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methyl-1H-imidazol-5-yl)propan-1-one
CID 15128991
ethyl 3-(1-methyl-1H-imidazol-5-yl)-3-oxopropanoate
CID 75496803
(Z)-3-(dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one
CID 57664662
5,5-Difluoro-4-methyl-1-(1-methylimidazol-4-yl)pent-4-en-1-one
CID 58962890
3-(Dimethylamino)-2-fluoro-1-[3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one
CID 68974190
1-[1-(2,2,2-Trifluoroethyl)imidazol-4-yl]propan-1-one
CID 117949166
(2-Fluoro-3,4-dihydropyridin-5-yl)-(3-methylimidazol-4-yl)methanone
CID 123935616
4,4,4-Trifluoro-1-(3-methylimidazol-4-yl)butan-1-one
CID 82895754
5,5,5-Trifluoro-1-(3-methylimidazol-4-yl)pentan-1-one
CID 82896302
Ethyl 2,2-difluoro-3-(3-methylimidazol-4-yl)-3-oxopropanoate
CID 82902674
4,4,4-trifluoro-1-(1-methyl-1H-imidazol-4-yl)butane-1,3-dione
CID 107972691
4,4,4-Trifluoro-1-(1-methylimidazol-4-yl)butan-1-one
CID 107976968

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one?
The IUPAC name of 4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one (CID 107977511) is 4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one.
What is the SMILES notation for 4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one?
The canonical SMILES for 4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one is COCCCC(=O)c1cn(C)cn1.
What is the InChIKey of 4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one?
The InChIKey is ZXEKNQCWFIFOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-11-6-8(10-7-11)9(12)4-3-5-13-2/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one?
4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one has a molecular weight of 182.22 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(1-methylimidazol-4-yl)butan-1-one is sourced from PubChem (CID 107977511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).