1-(4-acetyl-2H-pyran-3-yl)ethanone

C9H10O3 — CID 57314970

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

About 1-(4-acetyl-2H-pyran-3-yl)ethanone

1-(4-acetyl-2H-pyran-3-yl)ethanone (PubChem CID 57314970) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-(4-acetyl-2H-pyran-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-2H-pyran-3-yl)ethanone
PubChem CID57314970
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name1-(4-acetyl-2H-pyran-3-yl)ethanone
SMILESCC(=O)C1=C(C(C)=O)COC=C1
InChIInChI=1S/C9H10O3/c1-6(10)8-3-4-12-5-9(8)7(2)11/h3-4H,5H2,1-2H3
InChIKeyCMYRPYVZDRBAFG-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

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Related Compounds

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CID 18782100
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Chromen-6-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2H-pyran-3-yl)ethanone?
The IUPAC name of 1-(4-acetyl-2H-pyran-3-yl)ethanone (CID 57314970) is 1-(4-acetyl-2H-pyran-3-yl)ethanone.
What is the SMILES notation for 1-(4-acetyl-2H-pyran-3-yl)ethanone?
The canonical SMILES for 1-(4-acetyl-2H-pyran-3-yl)ethanone is CC(=O)C1=C(C(C)=O)COC=C1.
What is the InChIKey of 1-(4-acetyl-2H-pyran-3-yl)ethanone?
The InChIKey is CMYRPYVZDRBAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6(10)8-3-4-12-5-9(8)7(2)11/h3-4H,5H2,1-2H3.
What are the key properties of 1-(4-acetyl-2H-pyran-3-yl)ethanone?
1-(4-acetyl-2H-pyran-3-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-(4-acetyl-2H-pyran-3-yl)ethanone is sourced from PubChem (CID 57314970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).