5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione

C15H23NO2 — CID 54027105

IUPAC5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
SMILESCC(C)(C)C1CC(=O)C(C2=NCCCC2)C(=O)C1
InChIInChI=1S/C15H23NO2/c1-15(2,3)10-8-12(17)14(13(18)9-10)11-6-4-5-7-16-11/h10,14H,4-9H2,1-3H3
InChIKeyLCYSKPXEXHIIJN-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.82
Rot. Bonds1

About 5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione

5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione (PubChem CID 54027105) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
PubChem CID54027105
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
SMILESCC(C)(C)C1CC(=O)C(C2=NCCCC2)C(=O)C1
InChIInChI=1S/C15H23NO2/c1-15(2,3)10-8-12(17)14(13(18)9-10)11-6-4-5-7-16-11/h10,14H,4-9H2,1-3H3
InChIKeyLCYSKPXEXHIIJN-UHFFFAOYSA-N
XLogP2.82
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4a-fluoro-4,5,6,7,8,8a-hexahydro-3H-isoquinolin-1-yl)-2,2-dimethylpropan-1-one
CID 10776396
2-Butanoyl-3-butylimino-5,5-dimethylcyclohexan-1-one
CID 7169199
5,5-Dimethyl-3-methylimino-2-pentanoylcyclohexan-1-one
CID 28469096
5,5-Dimethyl-2-pentanoyl-3-propan-2-yliminocyclohexan-1-one
CID 28469101
2-(3,4-dihydro-2H-pyrrol-5-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 7305867
3-(2,3,4,5-Tetrahydropyridin-6-yl)spiro[5.5]undecane-2,4-dione
CID 53648228
2-(4-Ethyl-2,3,4,5-tetrahydropyridin-6-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 53681879
2-(2,4-Dimethyl-2,3,4,5-tetrahydropyridin-6-yl)-5,5-dimethylcyclohexane-1,3-dione
CID 53683448
5,5-dimethyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-yl)cyclohexane-1,3-dione
CID 53702408
5-Propan-2-yl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione
CID 53717461
5,5-dimethyl-2-(3-methyl-3,4-dihydro-2H-pyrrol-5-yl)cyclohexane-1,3-dione
CID 53782921
2-(2,4-Dimethyl-2,3,4,5-tetrahydropyridin-6-yl)-5-propan-2-ylcyclohexane-1,3-dione
CID 53813541

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione (CID 54027105) is 5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione is CC(C)(C)C1CC(=O)C(C2=NCCCC2)C(=O)C1.
What is the InChIKey of 5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione?
The InChIKey is LCYSKPXEXHIIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)10-8-12(17)14(13(18)9-10)11-6-4-5-7-16-11/h10,14H,4-9H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione?
5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione has a molecular weight of 249.35 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2,3,4,5-tetrahydropyridin-6-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 54027105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).