2-acetyl-3-hydroxypyran-4-one

C7H6O4 — CID 83872701

IUPAC2-acetyl-3-hydroxypyran-4-one
SMILESCC(=O)c1occc(=O)c1O
InChIInChI=1S/C7H6O4/c1-4(8)7-6(10)5(9)2-3-11-7/h2-3,10H,1H3
InChIKeyCDKPTINNZGFVEO-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.55
Rot. Bonds1

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

2-acetyl-3-hydroxypyran-4-one (PubChem CID 83872701) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 2-acetyl-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-acetyl-3-hydroxypyran-4-one
PubChem CID83872701
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name2-acetyl-3-hydroxypyran-4-one
SMILESCC(=O)c1occc(=O)c1O
InChIInChI=1S/C7H6O4/c1-4(8)7-6(10)5(9)2-3-11-7/h2-3,10H,1H3
InChIKeyCDKPTINNZGFVEO-UHFFFAOYSA-N
XLogP0.55
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Maltol
CID 8369
Ethyl Maltol
CID 21059
5-Hydroxymaltol
CID 70627
2-Methoxy-1,4-benzoquinone
CID 76146
2,3-Dimethoxy-p-benzoquinone
CID 76565
4H-Pyran-4-one, 5-hydroxy-2-methyl-
CID 69521
3-Methoxy-2-methyl-4H-pyran-4-one
CID 587693
3-Hydroxy-2-methylpyran-4-one;oxovanadium
CID 9861752
Dioxychinon
CID 9942164
Diathoxychinon
CID 129629889
3-Oxy-5-Methoxy-p-Chinon
CID 129649083
4H-Pyran-4-one, 3-hydroxy-2-(1-methylethyl)-
CID 181665

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxypyran-4-one?
The IUPAC name of 2-acetyl-3-hydroxypyran-4-one (CID 83872701) is 2-acetyl-3-hydroxypyran-4-one.
What is the SMILES notation for 2-acetyl-3-hydroxypyran-4-one?
The canonical SMILES for 2-acetyl-3-hydroxypyran-4-one is CC(=O)c1occc(=O)c1O.
What is the InChIKey of 2-acetyl-3-hydroxypyran-4-one?
The InChIKey is CDKPTINNZGFVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-4(8)7-6(10)5(9)2-3-11-7/h2-3,10H,1H3.
What are the key properties of 2-acetyl-3-hydroxypyran-4-one?
2-acetyl-3-hydroxypyran-4-one has a molecular weight of 154.12 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxypyran-4-one is sourced from PubChem (CID 83872701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).