2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid

C13H17NO4 — CID 82151725

IUPAC2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCC(=O)c1ccc(C)n(C(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C13H17NO4/c1-7(2)11(13(17)18)14-8(3)5-6-10(9(4)15)12(14)16/h5-7,11H,1-4H3,(H,17,18)
InChIKeyRVDDWQPCJIOOLR-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.64
Rot. Bonds4

About 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid

2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid (PubChem CID 82151725) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
PubChem CID82151725
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid
SMILESCC(=O)c1ccc(C)n(C(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C13H17NO4/c1-7(2)11(13(17)18)14-8(3)5-6-10(9(4)15)12(14)16/h5-7,11H,1-4H3,(H,17,18)
InChIKeyRVDDWQPCJIOOLR-UHFFFAOYSA-N
XLogP1.64
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The IUPAC name of 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid (CID 82151725) is 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid is CC(=O)c1ccc(C)n(C(C(=O)O)C(C)C)c1=O.
What is the InChIKey of 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
The InChIKey is RVDDWQPCJIOOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-7(2)11(13(17)18)14-8(3)5-6-10(9(4)15)12(14)16/h5-7,11H,1-4H3,(H,17,18).
What are the key properties of 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid?
2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-6-methyl-2-oxo-1-pyridinyl)-3-methylbutanoic acid is sourced from PubChem (CID 82151725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).