4,6-diacetylpyran-2-one

C9H8O4 — CID 20695346

IUPAC4,6-diacetylpyran-2-one
SMILESCC(=O)c1cc(C(C)=O)oc(=O)c1
InChIInChI=1S/C9H8O4/c1-5(10)7-3-8(6(2)11)13-9(12)4-7/h3-4H,1-2H3
InChIKeyNAPQMSXKPPWGGI-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.04
Rot. Bonds2

About 4,6-diacetylpyran-2-one

4,6-diacetylpyran-2-one (PubChem CID 20695346) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4,6-diacetylpyran-2-one.

Molecular Properties

Compound Name4,6-diacetylpyran-2-one
PubChem CID20695346
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name4,6-diacetylpyran-2-one
SMILESCC(=O)c1cc(C(C)=O)oc(=O)c1
InChIInChI=1S/C9H8O4/c1-5(10)7-3-8(6(2)11)13-9(12)4-7/h3-4H,1-2H3
InChIKeyNAPQMSXKPPWGGI-UHFFFAOYSA-N
XLogP1.04
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-diacetylpyran-2-one?
The IUPAC name of 4,6-diacetylpyran-2-one (CID 20695346) is 4,6-diacetylpyran-2-one.
What is the SMILES notation for 4,6-diacetylpyran-2-one?
The canonical SMILES for 4,6-diacetylpyran-2-one is CC(=O)c1cc(C(C)=O)oc(=O)c1.
What is the InChIKey of 4,6-diacetylpyran-2-one?
The InChIKey is NAPQMSXKPPWGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-5(10)7-3-8(6(2)11)13-9(12)4-7/h3-4H,1-2H3.
What are the key properties of 4,6-diacetylpyran-2-one?
4,6-diacetylpyran-2-one has a molecular weight of 180.16 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diacetylpyran-2-one is sourced from PubChem (CID 20695346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).