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

C17H31NO — CID 23552352

IUPAC5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one
SMILESCCCC1CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H31NO/c1-9-10-12-11-18(8)15(17(5,6)7)13(14(12)19)16(2,3)4/h12H,9-11H2,1-8H3
InChIKeySHSBUFDASBHPEK-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.26
Rot. Bonds2

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

5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one (PubChem CID 23552352) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one
PubChem CID23552352
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one
SMILESCCCC1CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H31NO/c1-9-10-12-11-18(8)15(17(5,6)7)13(14(12)19)16(2,3)4/h12H,9-11H2,1-8H3
InChIKeySHSBUFDASBHPEK-UHFFFAOYSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.26
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
2,5,5-Trimethyl-3-piperidin-1-ylcyclohex-2-en-1-one;hydrochloride
CID 24189812
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
3-Butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one
CID 23402617
5,6-Ditert-butyl-1-methyl-3-propylpyridine-2,4-dione
CID 23552343

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one?
The IUPAC name of 5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one (CID 23552352) is 5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one.
What is the SMILES notation for 5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one?
The canonical SMILES for 5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one is CCCC1CN(C)C(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one?
The InChIKey is SHSBUFDASBHPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-9-10-12-11-18(8)15(17(5,6)7)13(14(12)19)16(2,3)4/h12H,9-11H2,1-8H3.
What are the key properties of 5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one?
5,6-ditert-butyl-1-methyl-3-propyl-2,3-dihydropyridin-4-one has a molecular weight of 265.44 g/mol, XLogP of 4.26, 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-propyl-2,3-dihydropyridin-4-one is sourced from PubChem (CID 23552352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).