1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid

C13H19NO4 — CID 114201614

IUPAC1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid
SMILESCOc1cn(CCC(C)(C)C)c(C(=O)O)cc1=O
InChIInChI=1S/C13H19NO4/c1-13(2,3)5-6-14-8-11(18-4)10(15)7-9(14)12(16)17/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyQGVACRGKUJFYOU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.99
Rot. Bonds4

About 1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid

1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid (PubChem CID 114201614) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid
PubChem CID114201614
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid
SMILESCOc1cn(CCC(C)(C)C)c(C(=O)O)cc1=O
InChIInChI=1S/C13H19NO4/c1-13(2,3)5-6-14-8-11(18-4)10(15)7-9(14)12(16)17/h7-8H,5-6H2,1-4H3,(H,16,17)
InChIKeyQGVACRGKUJFYOU-UHFFFAOYSA-N
XLogP1.99
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid (CID 114201614) is 1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid is COc1cn(CCC(C)(C)C)c(C(=O)O)cc1=O.
What is the InChIKey of 1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid?
The InChIKey is QGVACRGKUJFYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)5-6-14-8-11(18-4)10(15)7-9(14)12(16)17/h7-8H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid?
1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-5-methoxy-4-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 114201614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).