3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one

C17H27NO2 — CID 170368140

IUPAC3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one
SMILESCCC(CC)n1cccc(CCC(C)CC(C)=O)c1=O
InChIInChI=1S/C17H27NO2/c1-5-16(6-2)18-11-7-8-15(17(18)20)10-9-13(3)12-14(4)19/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3
InChIKeyHUJWMFJCASRNDK-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.76
Rot. Bonds8

About 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one

3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one (PubChem CID 170368140) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one.

Molecular Properties

Compound Name3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one
PubChem CID170368140
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one
SMILESCCC(CC)n1cccc(CCC(C)CC(C)=O)c1=O
InChIInChI=1S/C17H27NO2/c1-5-16(6-2)18-11-7-8-15(17(18)20)10-9-13(3)12-14(4)19/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3
InChIKeyHUJWMFJCASRNDK-UHFFFAOYSA-N
XLogP3.76
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one?
The IUPAC name of 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one (CID 170368140) is 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one.
What is the SMILES notation for 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one?
The canonical SMILES for 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one is CCC(CC)n1cccc(CCC(C)CC(C)=O)c1=O.
What is the InChIKey of 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one?
The InChIKey is HUJWMFJCASRNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-16(6-2)18-11-7-8-15(17(18)20)10-9-13(3)12-14(4)19/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3.
What are the key properties of 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one?
3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one has a molecular weight of 277.41 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxohexyl)-1-pentan-3-ylpyridin-2-one is sourced from PubChem (CID 170368140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).