3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one

C10H12O4 — CID 54703179

IUPAC3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one
SMILESCCc1c(C)oc(=O)c(C(C)=O)c1O
InChIInChI=1S/C10H12O4/c1-4-7-6(3)14-10(13)8(5(2)11)9(7)12/h12H,4H2,1-3H3
InChIKeyIAMYTJJPKUNNKX-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.42
Rot. Bonds2

About 3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one

3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one (PubChem CID 54703179) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one
PubChem CID54703179
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one
SMILESCCc1c(C)oc(=O)c(C(C)=O)c1O
InChIInChI=1S/C10H12O4/c1-4-7-6(3)14-10(13)8(5(2)11)9(7)12/h12H,4H2,1-3H3
InChIKeyIAMYTJJPKUNNKX-UHFFFAOYSA-N
XLogP1.42
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one (CID 54703179) is 3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one is CCc1c(C)oc(=O)c(C(C)=O)c1O.
What is the InChIKey of 3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one?
The InChIKey is IAMYTJJPKUNNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-4-7-6(3)14-10(13)8(5(2)11)9(7)12/h12H,4H2,1-3H3.
What are the key properties of 3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one?
3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one has a molecular weight of 196.20 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-ethyl-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54703179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).