1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one

C15H23NO — CID 159501788

IUPAC1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C15H23NO/c1-11(2)6-8-13(17)12-7-9-14(16-10-12)15(3,4)5/h7,9-11H,6,8H2,1-5H3
InChIKeyJSCAIIUTXFKJNG-UHFFFAOYSA-N
MW233.35 g/mol
LogP4.00
Rot. Bonds4

About 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one

1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one (PubChem CID 159501788) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one
PubChem CID159501788
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one
SMILESCC(C)CCC(=O)c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C15H23NO/c1-11(2)6-8-13(17)12-7-9-14(16-10-12)15(3,4)5/h7,9-11H,6,8H2,1-5H3
InChIKeyJSCAIIUTXFKJNG-UHFFFAOYSA-N
XLogP4.00
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one?
The IUPAC name of 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one (CID 159501788) is 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one.
What is the SMILES notation for 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one?
The canonical SMILES for 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one is CC(C)CCC(=O)c1ccc(C(C)(C)C)nc1.
What is the InChIKey of 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one?
The InChIKey is JSCAIIUTXFKJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-11(2)6-8-13(17)12-7-9-14(16-10-12)15(3,4)5/h7,9-11H,6,8H2,1-5H3.
What are the key properties of 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one?
1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one has a molecular weight of 233.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-3-pyridinyl)-4-methylpentan-1-one is sourced from PubChem (CID 159501788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).