3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione

C18H31NO2 — CID 23402591

IUPAC3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione
SMILESCCCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O
InChIInChI=1S/C18H31NO2/c1-9-10-11-12-14(20)13(17(2,3)4)15(18(5,6)7)19(8)16(12)21/h12H,9-11H2,1-8H3
InChIKeyILLDXMAELZCDHP-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.18
Rot. Bonds3

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

3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione (PubChem CID 23402591) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione
PubChem CID23402591
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione
SMILESCCCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O
InChIInChI=1S/C18H31NO2/c1-9-10-11-12-14(20)13(17(2,3)4)15(18(5,6)7)19(8)16(12)21/h12H,9-11H2,1-8H3
InChIKeyILLDXMAELZCDHP-UHFFFAOYSA-N
XLogP4.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.18
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
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
5,6-Ditert-butyl-1-methyl-3-propylpyridine-2,4-dione
CID 23552343
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 3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione?
The IUPAC name of 3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione (CID 23402591) is 3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione is CCCCC1C(=O)C(C(C)(C)C)=C(C(C)(C)C)N(C)C1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione?
The InChIKey is ILLDXMAELZCDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-9-10-11-12-14(20)13(17(2,3)4)15(18(5,6)7)19(8)16(12)21/h12H,9-11H2,1-8H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione?
3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione has a molecular weight of 293.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione is sourced from PubChem (CID 23402591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).