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

C18H33NO — CID 20872191

IUPAC2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one
SMILESCCCCC1CC(=O)C(C(C)(C)C)=C(C(C)(C)C)N1C
InChIInChI=1S/C18H33NO/c1-9-10-11-13-12-14(20)15(17(2,3)4)16(19(13)8)18(5,6)7/h13H,9-12H2,1-8H3
InChIKeyTVCUNSZQJRLUBA-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.80
Rot. Bonds3

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

2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one (PubChem CID 20872191) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one
PubChem CID20872191
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one
SMILESCCCCC1CC(=O)C(C(C)(C)C)=C(C(C)(C)C)N1C
InChIInChI=1S/C18H33NO/c1-9-10-11-13-12-14(20)15(17(2,3)4)16(19(13)8)18(5,6)7/h13H,9-12H2,1-8H3
InChIKeyTVCUNSZQJRLUBA-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one?
The IUPAC name of 2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one (CID 20872191) is 2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one.
What is the SMILES notation for 2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one?
The canonical SMILES for 2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one is CCCCC1CC(=O)C(C(C)(C)C)=C(C(C)(C)C)N1C.
What is the InChIKey of 2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one?
The InChIKey is TVCUNSZQJRLUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-9-10-11-13-12-14(20)15(17(2,3)4)16(19(13)8)18(5,6)7/h13H,9-12H2,1-8H3.
What are the key properties of 2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one?
2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one has a molecular weight of 279.47 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5,6-ditert-butyl-1-methyl-2,3-dihydropyridin-4-one is sourced from PubChem (CID 20872191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).