3-hydroxy-2,5-dimethylpyran-4-one

C7H8O3 — CID 14753405

IUPAC3-hydroxy-2,5-dimethylpyran-4-one
SMILESCc1occ(C)c(=O)c1O
InChIInChI=1S/C7H8O3/c1-4-3-10-5(2)7(9)6(4)8/h3,9H,1-2H3
InChIKeyVJOGYMFEXBOAPD-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.96
Rot. Bonds

About 3-hydroxy-2,5-dimethylpyran-4-one

3-hydroxy-2,5-dimethylpyran-4-one (PubChem CID 14753405) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-hydroxy-2,5-dimethylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2,5-dimethylpyran-4-one
PubChem CID14753405
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-hydroxy-2,5-dimethylpyran-4-one
SMILESCc1occ(C)c(=O)c1O
InChIInChI=1S/C7H8O3/c1-4-3-10-5(2)7(9)6(4)8/h3,9H,1-2H3
InChIKeyVJOGYMFEXBOAPD-UHFFFAOYSA-N
XLogP0.96
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,5-dimethylpyran-4-one?
The IUPAC name of 3-hydroxy-2,5-dimethylpyran-4-one (CID 14753405) is 3-hydroxy-2,5-dimethylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2,5-dimethylpyran-4-one?
The canonical SMILES for 3-hydroxy-2,5-dimethylpyran-4-one is Cc1occ(C)c(=O)c1O.
What is the InChIKey of 3-hydroxy-2,5-dimethylpyran-4-one?
The InChIKey is VJOGYMFEXBOAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-4-3-10-5(2)7(9)6(4)8/h3,9H,1-2H3.
What are the key properties of 3-hydroxy-2,5-dimethylpyran-4-one?
3-hydroxy-2,5-dimethylpyran-4-one has a molecular weight of 140.14 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,5-dimethylpyran-4-one is sourced from PubChem (CID 14753405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).