1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane

C17H29NO2 — CID 160638741

IUPAC1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane
SMILESCC.CC(C)(C)CC(=O)c1cccn(C(C)(C)C)c1=O
InChIInChI=1S/C15H23NO2.C2H6/c1-14(2,3)10-12(17)11-8-7-9-16(13(11)18)15(4,5)6;1-2/h7-9H,10H2,1-6H3;1-2H3
InChIKeyRIWRCMAWLZCAAA-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.25
Rot. Bonds2

About 1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane

1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane (PubChem CID 160638741) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane.

Molecular Properties

Compound Name1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane
PubChem CID160638741
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane
SMILESCC.CC(C)(C)CC(=O)c1cccn(C(C)(C)C)c1=O
InChIInChI=1S/C15H23NO2.C2H6/c1-14(2,3)10-12(17)11-8-7-9-16(13(11)18)15(4,5)6;1-2/h7-9H,10H2,1-6H3;1-2H3
InChIKeyRIWRCMAWLZCAAA-UHFFFAOYSA-N
XLogP4.25
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,3,3-trimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548462
N-tert-butyl-3,3-dimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548463
N,3,3-trimethyl-5-oxo-N-pent-4-enylcyclopentene-1-carboxamide
CID 101055440
N-tert-butyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide
CID 101055450
3,3-dimethyl-5-oxo-N,N-bis(prop-2-enyl)cyclopentene-1-carboxamide
CID 101994280
1-Methyl-3-(3-methylbutanoyl)pyridin-2-one
CID 58170127
1-Cyclohexyl-3-(3-methylbutanoyl)pyridin-2-one
CID 58170164
3-(3,3-Dimethylbutanoyl)-1-methylpyridin-2-one
CID 58286884
1-Cyclohexyl-3-(3,3-dimethylbutanoyl)pyridin-2-one
CID 58286885
1-(3,3-Dimethylbutan-2-yl)-3-(2,2-dimethylpropyl)pyridin-2-one
CID 58513899
3-[6-(3-Tert-butyl-2-oxo-1-pyridinyl)-2-methylhexan-2-yl]-1-ethylpyridin-2-one
CID 146282662
3-[4-(3-Tert-butyl-2-oxo-1-pyridinyl)-2-methylpentan-2-yl]-1-propan-2-ylpyridin-2-one
CID 146512701

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane?
The IUPAC name of 1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane (CID 160638741) is 1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane.
What is the SMILES notation for 1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane?
The canonical SMILES for 1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane is CC.CC(C)(C)CC(=O)c1cccn(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane?
The InChIKey is RIWRCMAWLZCAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C2H6/c1-14(2,3)10-12(17)11-8-7-9-16(13(11)18)15(4,5)6;1-2/h7-9H,10H2,1-6H3;1-2H3.
What are the key properties of 1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane?
1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane has a molecular weight of 279.42 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,3-dimethylbutanoyl)pyridin-2-one;ethane is sourced from PubChem (CID 160638741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).