3,5-diacetyl-2,6-dimethylpyran-4-one

C11H12O4 — CID 538295

IUPAC3,5-diacetyl-2,6-dimethylpyran-4-one
SMILESCC(=O)c1c(C)oc(C)c(C(C)=O)c1=O
InChIInChI=1S/C11H12O4/c1-5(12)9-7(3)15-8(4)10(6(2)13)11(9)14/h1-4H3
InChIKeyXFJIXARLDYKCPG-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.66
Rot. Bonds2

About 3,5-diacetyl-2,6-dimethylpyran-4-one

3,5-diacetyl-2,6-dimethylpyran-4-one (PubChem CID 538295) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3,5-diacetyl-2,6-dimethylpyran-4-one.

Molecular Properties

Compound Name3,5-diacetyl-2,6-dimethylpyran-4-one
PubChem CID538295
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3,5-diacetyl-2,6-dimethylpyran-4-one
SMILESCC(=O)c1c(C)oc(C)c(C(C)=O)c1=O
InChIInChI=1S/C11H12O4/c1-5(12)9-7(3)15-8(4)10(6(2)13)11(9)14/h1-4H3
InChIKeyXFJIXARLDYKCPG-UHFFFAOYSA-N
XLogP1.66
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-diacetyl-2,6-dimethylpyran-4-one?
The IUPAC name of 3,5-diacetyl-2,6-dimethylpyran-4-one (CID 538295) is 3,5-diacetyl-2,6-dimethylpyran-4-one.
What is the SMILES notation for 3,5-diacetyl-2,6-dimethylpyran-4-one?
The canonical SMILES for 3,5-diacetyl-2,6-dimethylpyran-4-one is CC(=O)c1c(C)oc(C)c(C(C)=O)c1=O.
What is the InChIKey of 3,5-diacetyl-2,6-dimethylpyran-4-one?
The InChIKey is XFJIXARLDYKCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-5(12)9-7(3)15-8(4)10(6(2)13)11(9)14/h1-4H3.
What are the key properties of 3,5-diacetyl-2,6-dimethylpyran-4-one?
3,5-diacetyl-2,6-dimethylpyran-4-one has a molecular weight of 208.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetyl-2,6-dimethylpyran-4-one is sourced from PubChem (CID 538295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).