1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid

C13H19NO4 — CID 114040164

IUPAC1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid
SMILESCC(C)CCOCCn1c(C(=O)O)cccc1=O
InChIInChI=1S/C13H19NO4/c1-10(2)6-8-18-9-7-14-11(13(16)17)4-3-5-12(14)15/h3-5,10H,6-9H2,1-2H3,(H,16,17)
InChIKeyWNFKAJLHRKWLAD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.61
Rot. Bonds7

About 1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid

1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid (PubChem CID 114040164) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid
PubChem CID114040164
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid
SMILESCC(C)CCOCCn1c(C(=O)O)cccc1=O
InChIInChI=1S/C13H19NO4/c1-10(2)6-8-18-9-7-14-11(13(16)17)4-3-5-12(14)15/h3-5,10H,6-9H2,1-2H3,(H,16,17)
InChIKeyWNFKAJLHRKWLAD-UHFFFAOYSA-N
XLogP1.61
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid (CID 114040164) is 1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid is CC(C)CCOCCn1c(C(=O)O)cccc1=O.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid?
The InChIKey is WNFKAJLHRKWLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10(2)6-8-18-9-7-14-11(13(16)17)4-3-5-12(14)15/h3-5,10H,6-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid?
1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]-6-oxopyridine-2-carboxylic acid is sourced from PubChem (CID 114040164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).