2-(hydroxymethyl)-3,5-dimethylpyran-4-one

C8H10O3 — CID 11062593

IUPAC2-(hydroxymethyl)-3,5-dimethylpyran-4-one
SMILESCc1coc(CO)c(C)c1=O
InChIInChI=1S/C8H10O3/c1-5-4-11-7(3-9)6(2)8(5)10/h4,9H,3H2,1-2H3
InChIKeyGBQUFZWUJOCWAL-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.75
Rot. Bonds1

About 2-(hydroxymethyl)-3,5-dimethylpyran-4-one

2-(hydroxymethyl)-3,5-dimethylpyran-4-one (PubChem CID 11062593) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,5-dimethylpyran-4-one
PubChem CID11062593
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-(hydroxymethyl)-3,5-dimethylpyran-4-one
SMILESCc1coc(CO)c(C)c1=O
InChIInChI=1S/C8H10O3/c1-5-4-11-7(3-9)6(2)8(5)10/h4,9H,3H2,1-2H3
InChIKeyGBQUFZWUJOCWAL-UHFFFAOYSA-N
XLogP0.75
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,5-dimethylpyran-4-one?
The IUPAC name of 2-(hydroxymethyl)-3,5-dimethylpyran-4-one (CID 11062593) is 2-(hydroxymethyl)-3,5-dimethylpyran-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-3,5-dimethylpyran-4-one?
The canonical SMILES for 2-(hydroxymethyl)-3,5-dimethylpyran-4-one is Cc1coc(CO)c(C)c1=O.
What is the InChIKey of 2-(hydroxymethyl)-3,5-dimethylpyran-4-one?
The InChIKey is GBQUFZWUJOCWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-4-11-7(3-9)6(2)8(5)10/h4,9H,3H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-3,5-dimethylpyran-4-one?
2-(hydroxymethyl)-3,5-dimethylpyran-4-one has a molecular weight of 154.16 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,5-dimethylpyran-4-one is sourced from PubChem (CID 11062593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).