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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Related Compounds

ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 104829792
1-[1-(dimethylamino)propan-2-yl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
CID 82949869
2,4-dimethyl-1-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-6-oxopyridine-3-carboxylic acid
CID 106389677
1-[2-(methanesulfonamido)-2-methylpropyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
CID 63858503
2,4-dimethyl-1-(2-methylprop-2-enyl)-6-oxopyridine-3-carboxylic acid
CID 114619096
2,4-dimethyl-6-oxo-1-pyrimidin-5-ylpyridine-3-carboxylic acid
CID 107589800
1-(3-fluoro-5-methylphenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
CID 79046266
4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid
CID 169285899
1-(3-bromo-5-methylphenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
CID 107577870
2-chloro-1-[1-(3,3-dimethylbutan-2-yl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 113457997
6-chloro-3-(3,3-dimethylbutan-2-yl)-1H-pyrimidine-2,4-dione
CID 104830824
2,4-dimethyl-1-[(1-methylcyclopentyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 63831232

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).