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

C9H12O3 — CID 71363160

IUPAC6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCCc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C9H12O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h10H,4H2,1-3H3
InChIKeyATLVVGJKPIISGK-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.52
Rot. Bonds1

About 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one

6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one (PubChem CID 71363160) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one
PubChem CID71363160
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one
SMILESCCc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C9H12O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h10H,4H2,1-3H3
InChIKeyATLVVGJKPIISGK-UHFFFAOYSA-N
XLogP1.52
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one (CID 71363160) is 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one is CCc1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one?
The InChIKey is ATLVVGJKPIISGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h10H,4H2,1-3H3.
What are the key properties of 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one?
6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-hydroxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 71363160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).