3,5-ditert-butylpyran-4-one

C13H20O2 — CID 59066336

IUPAC3,5-ditert-butylpyran-4-one
SMILESCC(C)(C)c1cocc(C(C)(C)C)c1=O
InChIInChI=1S/C13H20O2/c1-12(2,3)9-7-15-8-10(11(9)14)13(4,5)6/h7-8H,1-6H3
InChIKeyBAAIASGDJRABHW-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.23
Rot. Bonds

About 3,5-ditert-butylpyran-4-one

3,5-ditert-butylpyran-4-one (PubChem CID 59066336) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3,5-ditert-butylpyran-4-one.

Molecular Properties

Compound Name3,5-ditert-butylpyran-4-one
PubChem CID59066336
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3,5-ditert-butylpyran-4-one
SMILESCC(C)(C)c1cocc(C(C)(C)C)c1=O
InChIInChI=1S/C13H20O2/c1-12(2,3)9-7-15-8-10(11(9)14)13(4,5)6/h7-8H,1-6H3
InChIKeyBAAIASGDJRABHW-UHFFFAOYSA-N
XLogP3.23
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5-ditert-butylpyran-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 3,5-ditert-butylpyran-4-one?
The IUPAC name of 3,5-ditert-butylpyran-4-one (CID 59066336) is 3,5-ditert-butylpyran-4-one.
What is the SMILES notation for 3,5-ditert-butylpyran-4-one?
The canonical SMILES for 3,5-ditert-butylpyran-4-one is CC(C)(C)c1cocc(C(C)(C)C)c1=O.
What is the InChIKey of 3,5-ditert-butylpyran-4-one?
The InChIKey is BAAIASGDJRABHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)9-7-15-8-10(11(9)14)13(4,5)6/h7-8H,1-6H3.
What are the key properties of 3,5-ditert-butylpyran-4-one?
3,5-ditert-butylpyran-4-one has a molecular weight of 208.30 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylpyran-4-one is sourced from PubChem (CID 59066336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).