3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one

C18H33NO — CID 23402617

IUPAC3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one
SMILESCCCCC1CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H33NO/c1-9-10-11-13-12-19(8)16(18(5,6)7)14(15(13)20)17(2,3)4/h13H,9-12H2,1-8H3
InChIKeyWCYHVPBOIZYWLA-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.65
Rot. Bonds3

About 3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one

3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one (PubChem CID 23402617) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one
PubChem CID23402617
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one
SMILESCCCCC1CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H33NO/c1-9-10-11-13-12-19(8)16(18(5,6)7)14(15(13)20)17(2,3)4/h13H,9-12H2,1-8H3
InChIKeyWCYHVPBOIZYWLA-UHFFFAOYSA-N
XLogP4.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-Dimethyl-2-pentanoyl-3-(1-pyrrolidinyl)-2-cyclohexen-1-one
CID 5192558
Cambridge id 5219958
CID 788272
2-Butanoyl-5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-one
CID 613184
10-butyl-3,3,6,6,9-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 10712429
bis[1-(3-methylbutyl)-6-propyl-3,4-dihydro-2H-pyridin-5-yl]methanone
CID 18963357
bis[6-methyl-1-(3-methylbutyl)-3,4-dihydro-2H-pyridin-5-yl]methanone
CID 18963384
7,7-Dimethyl-1,2,3,4,7,8-hexahydro-1-(3-methylbutyl)-quinoline-5(6H)-one
CID 18963387
5,6-Ditert-butyl-1,3-dimethyl-2,3-dihydropyridin-4-one
CID 20871964
2-Butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one
CID 20872191
3-Butyl-5,6-ditert-butyl-1-methylpyridine-2,4-dione
CID 23402591
5,6-Ditert-butyl-1-methyl-3-propylpyridine-2,4-dione
CID 23552343
5,6-Ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one
CID 23552352

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one?
The IUPAC name of 3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one (CID 23402617) is 3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one is CCCCC1CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one?
The InChIKey is WCYHVPBOIZYWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-9-10-11-13-12-19(8)16(18(5,6)7)14(15(13)20)17(2,3)4/h13H,9-12H2,1-8H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one?
3-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one has a molecular weight of 279.47 g/mol, XLogP of 4.65, 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-methyl-2,3-dihydropyridin-4-one is sourced from PubChem (CID 23402617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).