3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid

C14H17NO4 — CID 174497151

IUPAC3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid
SMILESCC(=O)C(CCC(=O)c1cncc(C)c1)CC(=O)O
InChIInChI=1S/C14H17NO4/c1-9-5-12(8-15-7-9)13(17)4-3-11(10(2)16)6-14(18)19/h5,7-8,11H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyWENBUDXNFRPYAH-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.03
Rot. Bonds7

About 3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid

3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid (PubChem CID 174497151) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid
PubChem CID174497151
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid
SMILESCC(=O)C(CCC(=O)c1cncc(C)c1)CC(=O)O
InChIInChI=1S/C14H17NO4/c1-9-5-12(8-15-7-9)13(17)4-3-11(10(2)16)6-14(18)19/h5,7-8,11H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyWENBUDXNFRPYAH-UHFFFAOYSA-N
XLogP2.03
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methyl-3-pyridinyl)pentan-1-one
CID 115374044
4-amino-4-methyl-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 116571374
4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile
CID 20522392
3-amino-4-methyl-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 116606321
1-(5-methyl-3-pyridinyl)-4-phenylbutan-1-one
CID 105093184
2-(4-methylphenyl)-1-(5-methyl-3-pyridinyl)ethanone
CID 115373939
1-(5-methyl-3-pyridinyl)-3-phenoxypropan-1-one
CID 115373880
5-methyl-N-[(2S)-4-oxopentan-2-yl]pyridine-3-carboxamide
CID 164641680
3-(ethylamino)-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116566748
3-amino-5,5-dimethyl-1-(5-methyl-3-pyridinyl)hexan-1-one
CID 116614669
2-amino-3-(5-methyl-3-pyridinyl)propanoic acid
CID 55282394
1-(5-methyl-3-pyridinyl)-3-pyridin-3-ylpropan-1-one
CID 105122781

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid?
The IUPAC name of 3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid (CID 174497151) is 3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid.
What is the SMILES notation for 3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid?
The canonical SMILES for 3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid is CC(=O)C(CCC(=O)c1cncc(C)c1)CC(=O)O.
What is the InChIKey of 3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid?
The InChIKey is WENBUDXNFRPYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-5-12(8-15-7-9)13(17)4-3-11(10(2)16)6-14(18)19/h5,7-8,11H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of 3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid?
3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid is sourced from PubChem (CID 174497151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).