ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate

C16H25NO3 — CID 64599477

IUPACethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)n(CC(C)C(C)C)c1C
InChIInChI=1S/C16H25NO3/c1-7-20-16(19)15-11(4)8-14(18)17(13(15)6)9-12(5)10(2)3/h8,10,12H,7,9H2,1-6H3
InChIKeyQDEDTHGENJPJTO-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.93
Rot. Bonds5

About ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate

ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate (PubChem CID 64599477) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
PubChem CID64599477
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)n(CC(C)C(C)C)c1C
InChIInChI=1S/C16H25NO3/c1-7-20-16(19)15-11(4)8-14(18)17(13(15)6)9-12(5)10(2)3/h8,10,12H,7,9H2,1-6H3
InChIKeyQDEDTHGENJPJTO-UHFFFAOYSA-N
XLogP2.93
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,4-dimethyl-6-oxo-1-(2-propan-2-yloxyethyl)pyridine-3-carboxylate
CID 104765324
ethyl 1-(3,3-dimethylbutan-2-yl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 104829792
ethyl 2,4-dimethyl-6-oxo-1-(thian-2-ylmethyl)pyridine-3-carboxylate
CID 80610006
ethyl 4-hydroxy-2-methyl-6-oxo-1-propylpyridine-3-carboxylate
CID 58307485
ethyl 2,4-dimethyl-6-oxo-1-[1-(trifluoromethyl)cyclopropyl]pyridine-3-carboxylate
CID 106212313
2-hydroxy-4-methyl-1-(2-methylpropyl)-6-oxopyridine-3-carboxamide
CID 15131400
ethyl 1-(2-cyanophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
CID 11500328
ethyl 1-carbamoyl-2,4-dimethylpyrrole-3-carboxylate
CID 102414688
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate
CID 87118168
ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
CID 2385893
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate (CID 64599477) is ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate is CCOC(=O)c1c(C)cc(=O)n(CC(C)C(C)C)c1C.
What is the InChIKey of ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The InChIKey is QDEDTHGENJPJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-7-20-16(19)15-11(4)8-14(18)17(13(15)6)9-12(5)10(2)3/h8,10,12H,7,9H2,1-6H3.
What are the key properties of ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dimethylbutyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 64599477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).