1-(5-acetyl-2H-pyran-4-yl)ethanone

C9H10O3 — CID 23374304

IUPAC1-(5-acetyl-2H-pyran-4-yl)ethanone
SMILESCC(=O)C1=CCOC=C1C(C)=O
InChIInChI=1S/C9H10O3/c1-6(10)8-3-4-12-5-9(8)7(2)11/h3,5H,4H2,1-2H3
InChIKeyLMALQAFYGDKZMP-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.00
Rot. Bonds2

About 1-(5-acetyl-2H-pyran-4-yl)ethanone

1-(5-acetyl-2H-pyran-4-yl)ethanone (PubChem CID 23374304) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-(5-acetyl-2H-pyran-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-acetyl-2H-pyran-4-yl)ethanone
PubChem CID23374304
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name1-(5-acetyl-2H-pyran-4-yl)ethanone
SMILESCC(=O)C1=CCOC=C1C(C)=O
InChIInChI=1S/C9H10O3/c1-6(10)8-3-4-12-5-9(8)7(2)11/h3,5H,4H2,1-2H3
InChIKeyLMALQAFYGDKZMP-UHFFFAOYSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-acetyl-2H-pyran-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2H-pyran-4-yl)ethanone?
The IUPAC name of 1-(5-acetyl-2H-pyran-4-yl)ethanone (CID 23374304) is 1-(5-acetyl-2H-pyran-4-yl)ethanone.
What is the SMILES notation for 1-(5-acetyl-2H-pyran-4-yl)ethanone?
The canonical SMILES for 1-(5-acetyl-2H-pyran-4-yl)ethanone is CC(=O)C1=CCOC=C1C(C)=O.
What is the InChIKey of 1-(5-acetyl-2H-pyran-4-yl)ethanone?
The InChIKey is LMALQAFYGDKZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6(10)8-3-4-12-5-9(8)7(2)11/h3,5H,4H2,1-2H3.
What are the key properties of 1-(5-acetyl-2H-pyran-4-yl)ethanone?
1-(5-acetyl-2H-pyran-4-yl)ethanone has a molecular weight of 166.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2H-pyran-4-yl)ethanone is sourced from PubChem (CID 23374304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).