ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate

C13H19NO4 — CID 118582299

IUPACethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCCCCOc1[nH]c(C)cc(=O)c1C(=O)OCC
InChIInChI=1S/C13H19NO4/c1-4-6-7-18-12-11(13(16)17-5-2)10(15)8-9(3)14-12/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyMAVQYKCOYGRENE-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.04
Rot. Bonds6

About ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate

ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 118582299) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
PubChem CID118582299
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCCCCOc1[nH]c(C)cc(=O)c1C(=O)OCC
InChIInChI=1S/C13H19NO4/c1-4-6-7-18-12-11(13(16)17-5-2)10(15)8-9(3)14-12/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyMAVQYKCOYGRENE-UHFFFAOYSA-N
XLogP2.04
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.04
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 ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate (CID 118582299) is ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate is CCCCOc1[nH]c(C)cc(=O)c1C(=O)OCC.
What is the InChIKey of ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is MAVQYKCOYGRENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-6-7-18-12-11(13(16)17-5-2)10(15)8-9(3)14-12/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 118582299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).