3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one

C12H20N2O2 — CID 155935176

IUPAC3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one
SMILESCCOC(CC(=O)c1nccn1C)C(C)C
InChIInChI=1S/C12H20N2O2/c1-5-16-11(9(2)3)8-10(15)12-13-6-7-14(12)4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyVNPSIMNZOTXLNC-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.05
Rot. Bonds6

About 3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one

3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one (PubChem CID 155935176) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one
PubChem CID155935176
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one
SMILESCCOC(CC(=O)c1nccn1C)C(C)C
InChIInChI=1S/C12H20N2O2/c1-5-16-11(9(2)3)8-10(15)12-13-6-7-14(12)4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyVNPSIMNZOTXLNC-UHFFFAOYSA-N
XLogP2.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one?
The IUPAC name of 3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one (CID 155935176) is 3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one.
What is the SMILES notation for 3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one?
The canonical SMILES for 3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one is CCOC(CC(=O)c1nccn1C)C(C)C.
What is the InChIKey of 3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one?
The InChIKey is VNPSIMNZOTXLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-16-11(9(2)3)8-10(15)12-13-6-7-14(12)4/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of 3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one?
3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-1-one is sourced from PubChem (CID 155935176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).