4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one

C12H17NO2 — CID 121013346

IUPAC4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one
SMILESCCOCCCC(=O)c1cccc(C)n1
InChIInChI=1S/C12H17NO2/c1-3-15-9-5-8-12(14)11-7-4-6-10(2)13-11/h4,6-7H,3,5,8-9H2,1-2H3
InChIKeyZIZJNAXNVHGWOU-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.39
Rot. Bonds6

About 4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one

4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one (PubChem CID 121013346) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one
PubChem CID121013346
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one
SMILESCCOCCCC(=O)c1cccc(C)n1
InChIInChI=1S/C12H17NO2/c1-3-15-9-5-8-12(14)11-7-4-6-10(2)13-11/h4,6-7H,3,5,8-9H2,1-2H3
InChIKeyZIZJNAXNVHGWOU-UHFFFAOYSA-N
XLogP2.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-pyridin-2-ylbutan-1-one
CID 45074562
1-(6-methyl-2-pyridinyl)-2-propoxyethanone
CID 79567849
1-(6-pentanoyl-2-pyridinyl)pentan-1-one
CID 169018185
4-methyl-1-(6-methyl-2-pyridinyl)pent-4-en-1-one
CID 114473556
4-ethoxy-1-naphthalen-1-ylbutan-1-one
CID 105094445
3-(6-methyl-2-pyridinyl)-3-oxopropanenitrile
CID 53435643
1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one
CID 105080881
1-(6-methyl-2-pyridinyl)-2-methylsulfonylethanone
CID 2736945
4-ethoxy-1-(furan-2-yl)butan-1-one
CID 105099293
2-cyclopentyl-1-(6-methyl-2-pyridinyl)ethanone
CID 63555756
4-ethoxy-1-(3-ethoxyphenyl)butan-1-one
CID 105122439
4-ethoxy-1-(4-ethylphenyl)butan-1-one
CID 105085940

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one?
The IUPAC name of 4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one (CID 121013346) is 4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one.
What is the SMILES notation for 4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one?
The canonical SMILES for 4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one is CCOCCCC(=O)c1cccc(C)n1.
What is the InChIKey of 4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one?
The InChIKey is ZIZJNAXNVHGWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-15-9-5-8-12(14)11-7-4-6-10(2)13-11/h4,6-7H,3,5,8-9H2,1-2H3.
What are the key properties of 4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one?
4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one has a molecular weight of 207.27 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-(6-methyl-2-pyridinyl)butan-1-one is sourced from PubChem (CID 121013346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).