3-acetyl-6-ethyl-4-hydroxypyran-2-one

C9H10O4 — CID 54708693

IUPAC3-acetyl-6-ethyl-4-hydroxypyran-2-one
SMILESCCc1cc(O)c(C(C)=O)c(=O)o1
InChIInChI=1S/C9H10O4/c1-3-6-4-7(11)8(5(2)10)9(12)13-6/h4,11H,3H2,1-2H3
InChIKeyCTWUFOVAYUFDCI-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.11
Rot. Bonds2

About 3-acetyl-6-ethyl-4-hydroxypyran-2-one

3-acetyl-6-ethyl-4-hydroxypyran-2-one (PubChem CID 54708693) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-acetyl-6-ethyl-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-acetyl-6-ethyl-4-hydroxypyran-2-one
PubChem CID54708693
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3-acetyl-6-ethyl-4-hydroxypyran-2-one
SMILESCCc1cc(O)c(C(C)=O)c(=O)o1
InChIInChI=1S/C9H10O4/c1-3-6-4-7(11)8(5(2)10)9(12)13-6/h4,11H,3H2,1-2H3
InChIKeyCTWUFOVAYUFDCI-UHFFFAOYSA-N
XLogP1.11
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-ethyl-4-hydroxypyran-2-one?
The IUPAC name of 3-acetyl-6-ethyl-4-hydroxypyran-2-one (CID 54708693) is 3-acetyl-6-ethyl-4-hydroxypyran-2-one.
What is the SMILES notation for 3-acetyl-6-ethyl-4-hydroxypyran-2-one?
The canonical SMILES for 3-acetyl-6-ethyl-4-hydroxypyran-2-one is CCc1cc(O)c(C(C)=O)c(=O)o1.
What is the InChIKey of 3-acetyl-6-ethyl-4-hydroxypyran-2-one?
The InChIKey is CTWUFOVAYUFDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-6-4-7(11)8(5(2)10)9(12)13-6/h4,11H,3H2,1-2H3.
What are the key properties of 3-acetyl-6-ethyl-4-hydroxypyran-2-one?
3-acetyl-6-ethyl-4-hydroxypyran-2-one has a molecular weight of 182.17 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-ethyl-4-hydroxypyran-2-one is sourced from PubChem (CID 54708693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).