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

C14H25NO — CID 23402546

IUPAC3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)CC1=O
InChIInChI=1S/C14H25NO/c1-13(2,3)10-8-12(16)15(7)9-11(10)14(4,5)6/h8-9H2,1-7H3
InChIKeyOWEXPKKXBZUVFO-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.24
Rot. Bonds

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

3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one (PubChem CID 23402546) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one.

Molecular Properties

Compound Name3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one
PubChem CID23402546
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)CC1=O
InChIInChI=1S/C14H25NO/c1-13(2,3)10-8-12(16)15(7)9-11(10)14(4,5)6/h8-9H2,1-7H3
InChIKeyOWEXPKKXBZUVFO-UHFFFAOYSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one?
The IUPAC name of 3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one (CID 23402546) is 3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one.
What is the SMILES notation for 3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one?
The canonical SMILES for 3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one is CN1CC(C(C)(C)C)=C(C(C)(C)C)CC1=O.
What is the InChIKey of 3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one?
The InChIKey is OWEXPKKXBZUVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-13(2,3)10-8-12(16)15(7)9-11(10)14(4,5)6/h8-9H2,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one?
3,4-ditert-butyl-1-methyl-2,5-dihydropyridin-6-one has a molecular weight of 223.36 g/mol, XLogP of 3.24, 0 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-methyl-2,5-dihydropyridin-6-one is sourced from PubChem (CID 23402546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).