2,6-dimethylpyran-4-one

C7H8O2 — CID 13862

IUPAC2,6-dimethylpyran-4-one
SMILESCc1cc(=O)cc(C)o1
InChIInChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3
InChIKeyVSYFZULSKMFUJJ-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.26
Rot. Bonds

About 2,6-dimethylpyran-4-one

2,6-dimethylpyran-4-one (PubChem CID 13862) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 2,6-dimethylpyran-4-one.

Molecular Properties

Compound Name2,6-dimethylpyran-4-one
PubChem CID13862
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name2,6-dimethylpyran-4-one
SMILESCc1cc(=O)cc(C)o1
InChIInChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3
InChIKeyVSYFZULSKMFUJJ-UHFFFAOYSA-N
XLogP1.26
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylpyran-4-one?
The IUPAC name of 2,6-dimethylpyran-4-one (CID 13862) is 2,6-dimethylpyran-4-one.
What is the SMILES notation for 2,6-dimethylpyran-4-one?
The canonical SMILES for 2,6-dimethylpyran-4-one is Cc1cc(=O)cc(C)o1.
What is the InChIKey of 2,6-dimethylpyran-4-one?
The InChIKey is VSYFZULSKMFUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3.
What are the key properties of 2,6-dimethylpyran-4-one?
2,6-dimethylpyran-4-one has a molecular weight of 124.14 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylpyran-4-one is sourced from PubChem (CID 13862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).