ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate

C15H21NO4 — CID 151045965

IUPACethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate
SMILESCCCCn1c(C)c(C(C)=O)cc(C(=O)OCC)c1=O
InChIInChI=1S/C15H21NO4/c1-5-7-8-16-10(3)12(11(4)17)9-13(14(16)18)15(19)20-6-2/h9H,5-8H2,1-4H3
InChIKeyMDBYSJMJKODTBS-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.34
Rot. Bonds6

About ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate

ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate (PubChem CID 151045965) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate
PubChem CID151045965
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate
SMILESCCCCn1c(C)c(C(C)=O)cc(C(=O)OCC)c1=O
InChIInChI=1S/C15H21NO4/c1-5-7-8-16-10(3)12(11(4)17)9-13(14(16)18)15(19)20-6-2/h9H,5-8H2,1-4H3
InChIKeyMDBYSJMJKODTBS-UHFFFAOYSA-N
XLogP2.34
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate (CID 151045965) is ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate is CCCCn1c(C)c(C(C)=O)cc(C(=O)OCC)c1=O.
What is the InChIKey of ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate?
The InChIKey is MDBYSJMJKODTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-7-8-16-10(3)12(11(4)17)9-13(14(16)18)15(19)20-6-2/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate?
ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-1-butyl-6-methyl-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 151045965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).