5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione

C17H29NO2 — CID 23552343

IUPAC5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione
SMILESCCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O
InChIInChI=1S/C17H29NO2/c1-9-10-11-13(19)12(16(2,3)4)14(17(5,6)7)18(8)15(11)20/h11H,9-10H2,1-8H3
InChIKeyZFSNQVAYWPLSFB-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.79
Rot. Bonds2

About 5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione

5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione (PubChem CID 23552343) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione.

Molecular Properties

Compound Name5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione
PubChem CID23552343
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione
SMILESCCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O
InChIInChI=1S/C17H29NO2/c1-9-10-11-13(19)12(16(2,3)4)14(17(5,6)7)18(8)15(11)20/h11H,9-10H2,1-8H3
InChIKeyZFSNQVAYWPLSFB-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5,6-Ditert-butyl-1,3-dimethylpyridine-2,4-dione
CID 20871958
3-Butyl-5,6-ditert-butyl-1-methyl-3,4-dihydropyridin-2-one
CID 20872072
6-butyl-3,4-ditert-butyl-1-methyl-2H-azepine-5,7-dione
CID 20872075
3-Butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione
CID 23402591
4-Butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione
CID 23402607
3-Butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one
CID 23402617
5,6-Ditert-butyl-1-methyl-3-propyl-3,4-dihydropyridin-2-one
CID 23552338
3,4-ditert-butyl-1-methyl-6-propyl-2H-azepine-5,7-dione
CID 23552342
6,7-Ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione
CID 23552346
5,6-Ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one
CID 23552352
5,6-Ditert-butyl-1-methyl-2-propyl-2,3-dihydropyridin-4-one
CID 23552356
6,7-Ditert-butyl-1,4-dimethyl-3,4-dihydroazepine-2,5-dione
CID 23592074

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione?
The IUPAC name of 5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione (CID 23552343) is 5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione.
What is the SMILES notation for 5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione?
The canonical SMILES for 5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione is CCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione?
The InChIKey is ZFSNQVAYWPLSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-9-10-11-13(19)12(16(2,3)4)14(17(5,6)7)18(8)15(11)20/h11H,9-10H2,1-8H3.
What are the key properties of 5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione?
5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione has a molecular weight of 279.42 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-methyl-3-propylpyridine-2,4-dione is sourced from PubChem (CID 23552343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).