6-tert-butyl-2,3-dimethylpyran-4-one

C11H16O2 — CID 21218552

IUPAC6-tert-butyl-2,3-dimethylpyran-4-one
SMILESCc1oc(C(C)(C)C)cc(=O)c1C
InChIInChI=1S/C11H16O2/c1-7-8(2)13-10(6-9(7)12)11(3,4)5/h6H,1-5H3
InChIKeyPZSSJRKWNQZXON-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.55
Rot. Bonds

About 6-tert-butyl-2,3-dimethylpyran-4-one

6-tert-butyl-2,3-dimethylpyran-4-one (PubChem CID 21218552) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6-tert-butyl-2,3-dimethylpyran-4-one.

Molecular Properties

Compound Name6-tert-butyl-2,3-dimethylpyran-4-one
PubChem CID21218552
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6-tert-butyl-2,3-dimethylpyran-4-one
SMILESCc1oc(C(C)(C)C)cc(=O)c1C
InChIInChI=1S/C11H16O2/c1-7-8(2)13-10(6-9(7)12)11(3,4)5/h6H,1-5H3
InChIKeyPZSSJRKWNQZXON-UHFFFAOYSA-N
XLogP2.55
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-tert-butyl-2,3-dimethylpyran-4-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 6-tert-butyl-2,3-dimethylpyran-4-one?
The IUPAC name of 6-tert-butyl-2,3-dimethylpyran-4-one (CID 21218552) is 6-tert-butyl-2,3-dimethylpyran-4-one.
What is the SMILES notation for 6-tert-butyl-2,3-dimethylpyran-4-one?
The canonical SMILES for 6-tert-butyl-2,3-dimethylpyran-4-one is Cc1oc(C(C)(C)C)cc(=O)c1C.
What is the InChIKey of 6-tert-butyl-2,3-dimethylpyran-4-one?
The InChIKey is PZSSJRKWNQZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-8(2)13-10(6-9(7)12)11(3,4)5/h6H,1-5H3.
What are the key properties of 6-tert-butyl-2,3-dimethylpyran-4-one?
6-tert-butyl-2,3-dimethylpyran-4-one has a molecular weight of 180.25 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3-dimethylpyran-4-one is sourced from PubChem (CID 21218552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).