2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid

C14H15NO6 — CID 151928685

IUPAC2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid
SMILESCC(=O)C(CCC(=O)O)(C(=O)O)C(=O)c1cncc(C)c1
InChIInChI=1S/C14H15NO6/c1-8-5-10(7-15-6-8)12(19)14(9(2)16,13(20)21)4-3-11(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)(H,20,21)
InChIKeySYHWGOFOXCYBGX-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.10
Rot. Bonds7

About 2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid

2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid (PubChem CID 151928685) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid.

Molecular Properties

Compound Name2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid
PubChem CID151928685
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid
SMILESCC(=O)C(CCC(=O)O)(C(=O)O)C(=O)c1cncc(C)c1
InChIInChI=1S/C14H15NO6/c1-8-5-10(7-15-6-8)12(19)14(9(2)16,13(20)21)4-3-11(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)(H,20,21)
InChIKeySYHWGOFOXCYBGX-UHFFFAOYSA-N
XLogP1.10
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyacetyl)-2-(5-methylpyridine-3-carbonyl)hexanedioic acid
CID 150745704
2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid
CID 151724918
2-ethyl-2-hydroxy-1-(5-methyl-3-pyridinyl)butan-1-one
CID 103446963
tert-butyl 2-[2-(2-methoxy-2-oxoethoxy)ethyl]-2-(5-methylpyridine-3-carbonyl)-3-oxobutanoate
CID 69307091
4-amino-4-methyl-1-(5-methyl-3-pyridinyl)pentan-1-one
CID 116571374
2-(aminomethyl)-2-methyl-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116610906
3-[2-[(5-methylpyridine-3-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167879358
3-acetyl-6-(5-methyl-3-pyridinyl)-6-oxohexanoic acid
CID 174497151
2-methylpropane;5-methylpyridine-3-carboxamide
CID 165136425
1-(5-methyl-3-pyridinyl)pentan-1-one
CID 115374044
3-(ethylamino)-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116566748
4-(5-methyl-3-pyridinyl)-4-oxobutanenitrile
CID 20522392

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid?
The IUPAC name of 2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid (CID 151928685) is 2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid.
What is the SMILES notation for 2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid?
The canonical SMILES for 2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid is CC(=O)C(CCC(=O)O)(C(=O)O)C(=O)c1cncc(C)c1.
What is the InChIKey of 2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid?
The InChIKey is SYHWGOFOXCYBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO6/c1-8-5-10(7-15-6-8)12(19)14(9(2)16,13(20)21)4-3-11(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid?
2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid has a molecular weight of 293.27 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid is sourced from PubChem (CID 151928685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).