6,6-dimethylpyran-2,5-dione

C7H8O3 — CID 11018948

IUPAC6,6-dimethylpyran-2,5-dione
SMILESCC1(C)OC(=O)C=CC1=O
InChIInChI=1S/C7H8O3/c1-7(2)5(8)3-4-6(9)10-7/h3-4H,1-2H3
InChIKeyBMCXDOPNXOWWLA-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.45
Rot. Bonds

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

6,6-dimethylpyran-2,5-dione (PubChem CID 11018948) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 6,6-dimethylpyran-2,5-dione.

Molecular Properties

Compound Name6,6-dimethylpyran-2,5-dione
PubChem CID11018948
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name6,6-dimethylpyran-2,5-dione
SMILESCC1(C)OC(=O)C=CC1=O
InChIInChI=1S/C7H8O3/c1-7(2)5(8)3-4-6(9)10-7/h3-4H,1-2H3
InChIKeyBMCXDOPNXOWWLA-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 6,6-dimethylpyran-2,5-dione?
The IUPAC name of 6,6-dimethylpyran-2,5-dione (CID 11018948) is 6,6-dimethylpyran-2,5-dione.
What is the SMILES notation for 6,6-dimethylpyran-2,5-dione?
The canonical SMILES for 6,6-dimethylpyran-2,5-dione is CC1(C)OC(=O)C=CC1=O.
What is the InChIKey of 6,6-dimethylpyran-2,5-dione?
The InChIKey is BMCXDOPNXOWWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-7(2)5(8)3-4-6(9)10-7/h3-4H,1-2H3.
What are the key properties of 6,6-dimethylpyran-2,5-dione?
6,6-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 6,6-dimethylpyran-2,5-dione is sourced from PubChem (CID 11018948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).