4,6-dimethylpyran-2,5-dione

C7H8O3 — CID 142846765

IUPAC4,6-dimethylpyran-2,5-dione
SMILESCC1=CC(=O)OC(C)C1=O
InChIInChI=1S/C7H8O3/c1-4-3-6(8)10-5(2)7(4)9/h3,5H,1-2H3
InChIKeyZHDYOEWIELZKME-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.45
Rot. Bonds

About 4,6-dimethylpyran-2,5-dione

4,6-dimethylpyran-2,5-dione (PubChem CID 142846765) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4,6-dimethylpyran-2,5-dione.

Molecular Properties

Compound Name4,6-dimethylpyran-2,5-dione
PubChem CID142846765
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name4,6-dimethylpyran-2,5-dione
SMILESCC1=CC(=O)OC(C)C1=O
InChIInChI=1S/C7H8O3/c1-4-3-6(8)10-5(2)7(4)9/h3,5H,1-2H3
InChIKeyZHDYOEWIELZKME-UHFFFAOYSA-N
XLogP0.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylpyran-2,5-dione?
The IUPAC name of 4,6-dimethylpyran-2,5-dione (CID 142846765) is 4,6-dimethylpyran-2,5-dione.
What is the SMILES notation for 4,6-dimethylpyran-2,5-dione?
The canonical SMILES for 4,6-dimethylpyran-2,5-dione is CC1=CC(=O)OC(C)C1=O.
What is the InChIKey of 4,6-dimethylpyran-2,5-dione?
The InChIKey is ZHDYOEWIELZKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-3-6(8)10-5(2)7(4)9/h3,5H,1-2H3.
What are the key properties of 4,6-dimethylpyran-2,5-dione?
4,6-dimethylpyran-2,5-dione has a molecular weight of 140.14 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylpyran-2,5-dione is sourced from PubChem (CID 142846765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).