2-acetyl-2H-pyran-5-one

C7H8O3 — CID 20544781

IUPAC2-acetyl-2H-pyran-5-one
SMILESCC(=O)C1C=CC(=O)CO1
InChIInChI=1S/C7H8O3/c1-5(8)7-3-2-6(9)4-10-7/h2-3,7H,4H2,1H3
InChIKeyGCJMTPVBVPMHMB-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.10
Rot. Bonds1

About 2-acetyl-2H-pyran-5-one

2-acetyl-2H-pyran-5-one (PubChem CID 20544781) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-acetyl-2H-pyran-5-one.

Molecular Properties

Compound Name2-acetyl-2H-pyran-5-one
PubChem CID20544781
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name2-acetyl-2H-pyran-5-one
SMILESCC(=O)C1C=CC(=O)CO1
InChIInChI=1S/C7H8O3/c1-5(8)7-3-2-6(9)4-10-7/h2-3,7H,4H2,1H3
InChIKeyGCJMTPVBVPMHMB-UHFFFAOYSA-N
XLogP0.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2H-pyran-5-one?
The IUPAC name of 2-acetyl-2H-pyran-5-one (CID 20544781) is 2-acetyl-2H-pyran-5-one.
What is the SMILES notation for 2-acetyl-2H-pyran-5-one?
The canonical SMILES for 2-acetyl-2H-pyran-5-one is CC(=O)C1C=CC(=O)CO1.
What is the InChIKey of 2-acetyl-2H-pyran-5-one?
The InChIKey is GCJMTPVBVPMHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-5(8)7-3-2-6(9)4-10-7/h2-3,7H,4H2,1H3.
What are the key properties of 2-acetyl-2H-pyran-5-one?
2-acetyl-2H-pyran-5-one has a molecular weight of 140.14 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2H-pyran-5-one is sourced from PubChem (CID 20544781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).