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

C16H29NO — CID 23552370

IUPAC3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one
SMILESCCCN1CC(C(C)(C)C)=C(C(C)(C)C)CC1=O
InChIInChI=1S/C16H29NO/c1-8-9-17-11-13(16(5,6)7)12(10-14(17)18)15(2,3)4/h8-11H2,1-7H3
InChIKeyVMZLCEVLDGHJLI-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.02
Rot. Bonds2

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

3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one (PubChem CID 23552370) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one.

Molecular Properties

Compound Name3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one
PubChem CID23552370
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one
SMILESCCCN1CC(C(C)(C)C)=C(C(C)(C)C)CC1=O
InChIInChI=1S/C16H29NO/c1-8-9-17-11-13(16(5,6)7)12(10-14(17)18)15(2,3)4/h8-11H2,1-7H3
InChIKeyVMZLCEVLDGHJLI-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one
CID 134370450
1-(4,5-ditert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone
CID 168111527
(3,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(fluoromethyl)cyclobutyl]methanone
CID 126795407
1-Butyl-4,5-ditert-butyl-2,3-dihydropyridin-6-one
CID 20871976
1-butyl-4,5-ditert-butyl-3H-pyridine-2,6-dione
CID 20871977
1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one
CID 20871978
1-butyl-5,6-ditert-butyl-3,4-dihydro-2H-azepin-7-one
CID 20871979
1-Butyl-3,4-ditert-butyl-2,5-dihydropyridin-6-one
CID 20871987
4,5-Ditert-butyl-1-methyl-2,3-dihydropyridin-6-one
CID 23398291
3,4-Ditert-butyl-1-methyl-2,5-dihydropyridin-6-one
CID 23402546
4,5-Ditert-butyl-1-propyl-2,3-dihydropyridin-6-one
CID 23552362
4,5-ditert-butyl-1-propyl-3H-pyridine-2,6-dione
CID 23552363

Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one?
The IUPAC name of 3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one (CID 23552370) is 3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one.
What is the SMILES notation for 3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one?
The canonical SMILES for 3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one is CCCN1CC(C(C)(C)C)=C(C(C)(C)C)CC1=O.
What is the InChIKey of 3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one?
The InChIKey is VMZLCEVLDGHJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-8-9-17-11-13(16(5,6)7)12(10-14(17)18)15(2,3)4/h8-11H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one?
3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one has a molecular weight of 251.41 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-propyl-2,5-dihydropyridin-6-one is sourced from PubChem (CID 23552370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).