2,4-diacetyl-2-methyl-3H-pyran-6-one

C10H12O4 — CID 71411966

IUPAC2,4-diacetyl-2-methyl-3H-pyran-6-one
SMILESCC(=O)C1=CC(=O)OC(C)(C(C)=O)C1
InChIInChI=1S/C10H12O4/c1-6(11)8-4-9(13)14-10(3,5-8)7(2)12/h4H,5H2,1-3H3
InChIKeyJNTFYVDIEJMPSL-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.80
Rot. Bonds2

About 2,4-diacetyl-2-methyl-3H-pyran-6-one

2,4-diacetyl-2-methyl-3H-pyran-6-one (PubChem CID 71411966) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2,4-diacetyl-2-methyl-3H-pyran-6-one.

Molecular Properties

Compound Name2,4-diacetyl-2-methyl-3H-pyran-6-one
PubChem CID71411966
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2,4-diacetyl-2-methyl-3H-pyran-6-one
SMILESCC(=O)C1=CC(=O)OC(C)(C(C)=O)C1
InChIInChI=1S/C10H12O4/c1-6(11)8-4-9(13)14-10(3,5-8)7(2)12/h4H,5H2,1-3H3
InChIKeyJNTFYVDIEJMPSL-UHFFFAOYSA-N
XLogP0.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-diacetyl-2-methyl-3H-pyran-6-one?
The IUPAC name of 2,4-diacetyl-2-methyl-3H-pyran-6-one (CID 71411966) is 2,4-diacetyl-2-methyl-3H-pyran-6-one.
What is the SMILES notation for 2,4-diacetyl-2-methyl-3H-pyran-6-one?
The canonical SMILES for 2,4-diacetyl-2-methyl-3H-pyran-6-one is CC(=O)C1=CC(=O)OC(C)(C(C)=O)C1.
What is the InChIKey of 2,4-diacetyl-2-methyl-3H-pyran-6-one?
The InChIKey is JNTFYVDIEJMPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6(11)8-4-9(13)14-10(3,5-8)7(2)12/h4H,5H2,1-3H3.
What are the key properties of 2,4-diacetyl-2-methyl-3H-pyran-6-one?
2,4-diacetyl-2-methyl-3H-pyran-6-one has a molecular weight of 196.20 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diacetyl-2-methyl-3H-pyran-6-one is sourced from PubChem (CID 71411966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).