1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid

C14H21NO3 — CID 104829790

IUPAC1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
SMILESCc1cc(=O)n(C(C)C(C)(C)C)c(C)c1C(=O)O
InChIInChI=1S/C14H21NO3/c1-8-7-11(16)15(10(3)14(4,5)6)9(2)12(8)13(17)18/h7,10H,1-6H3,(H,17,18)
InChIKeyRRWKATPDPJBQAB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.77
Rot. Bonds2

About 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid

1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid (PubChem CID 104829790) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
PubChem CID104829790
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
SMILESCc1cc(=O)n(C(C)C(C)(C)C)c(C)c1C(=O)O
InChIInChI=1S/C14H21NO3/c1-8-7-11(16)15(10(3)14(4,5)6)9(2)12(8)13(17)18/h7,10H,1-6H3,(H,17,18)
InChIKeyRRWKATPDPJBQAB-UHFFFAOYSA-N
XLogP2.77
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid (CID 104829790) is 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid is Cc1cc(=O)n(C(C)C(C)(C)C)c(C)c1C(=O)O.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
The InChIKey is RRWKATPDPJBQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-8-7-11(16)15(10(3)14(4,5)6)9(2)12(8)13(17)18/h7,10H,1-6H3,(H,17,18).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 104829790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).