4,6-ditert-butylpyran-2-one

C13H20O2 — CID 10998241

IUPAC4,6-ditert-butylpyran-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)oc(=O)c1
InChIInChI=1S/C13H20O2/c1-12(2,3)9-7-10(13(4,5)6)15-11(14)8-9/h7-8H,1-6H3
InChIKeyDWRDCXTUEUMNGN-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.23
Rot. Bonds

About 4,6-ditert-butylpyran-2-one

4,6-ditert-butylpyran-2-one (PubChem CID 10998241) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4,6-ditert-butylpyran-2-one.

Molecular Properties

Compound Name4,6-ditert-butylpyran-2-one
PubChem CID10998241
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4,6-ditert-butylpyran-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)oc(=O)c1
InChIInChI=1S/C13H20O2/c1-12(2,3)9-7-10(13(4,5)6)15-11(14)8-9/h7-8H,1-6H3
InChIKeyDWRDCXTUEUMNGN-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

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Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butylpyran-2-one?
The IUPAC name of 4,6-ditert-butylpyran-2-one (CID 10998241) is 4,6-ditert-butylpyran-2-one.
What is the SMILES notation for 4,6-ditert-butylpyran-2-one?
The canonical SMILES for 4,6-ditert-butylpyran-2-one is CC(C)(C)c1cc(C(C)(C)C)oc(=O)c1.
What is the InChIKey of 4,6-ditert-butylpyran-2-one?
The InChIKey is DWRDCXTUEUMNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2,3)9-7-10(13(4,5)6)15-11(14)8-9/h7-8H,1-6H3.
What are the key properties of 4,6-ditert-butylpyran-2-one?
4,6-ditert-butylpyran-2-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 4,6-ditert-butylpyran-2-one is sourced from PubChem (CID 10998241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).