5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one

C18H31NO — CID 23402618

IUPAC5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one
SMILESCCCCc1cn(C)c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C18H31NO/c1-9-10-11-13-12-19(8)16(18(5,6)7)14(15(13)20)17(2,3)4/h12H,9-11H2,1-8H3
InChIKeyKWHVRUPMTCXUHB-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.32
Rot. Bonds3

About 5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one

5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one (PubChem CID 23402618) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one.

Molecular Properties

Compound Name5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one
PubChem CID23402618
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one
SMILESCCCCc1cn(C)c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C18H31NO/c1-9-10-11-13-12-19(8)16(18(5,6)7)14(15(13)20)17(2,3)4/h12H,9-11H2,1-8H3
InChIKeyKWHVRUPMTCXUHB-UHFFFAOYSA-N
XLogP4.32
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one?
The IUPAC name of 5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one (CID 23402618) is 5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one.
What is the SMILES notation for 5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one?
The canonical SMILES for 5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one is CCCCc1cn(C)c(C(C)(C)C)c(C(C)(C)C)c1=O.
What is the InChIKey of 5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one?
The InChIKey is KWHVRUPMTCXUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-9-10-11-13-12-19(8)16(18(5,6)7)14(15(13)20)17(2,3)4/h12H,9-11H2,1-8H3.
What are the key properties of 5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one?
5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one has a molecular weight of 277.45 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,3-ditert-butyl-1-methylpyridin-4-one is sourced from PubChem (CID 23402618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).