3-methoxypyran-4-one

C6H6O3 — CID 22645226

IUPAC3-methoxypyran-4-one
SMILESCOc1coccc1=O
InChIInChI=1S/C6H6O3/c1-8-6-4-9-3-2-5(6)7/h2-4H,1H3
InChIKeyWLONNGPPUOEELX-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.65
Rot. Bonds1

About 3-methoxypyran-4-one

3-methoxypyran-4-one (PubChem CID 22645226) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 3-methoxypyran-4-one.

Molecular Properties

Compound Name3-methoxypyran-4-one
PubChem CID22645226
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name3-methoxypyran-4-one
SMILESCOc1coccc1=O
InChIInChI=1S/C6H6O3/c1-8-6-4-9-3-2-5(6)7/h2-4H,1H3
InChIKeyWLONNGPPUOEELX-UHFFFAOYSA-N
XLogP0.65
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypyran-4-one?
The IUPAC name of 3-methoxypyran-4-one (CID 22645226) is 3-methoxypyran-4-one.
What is the SMILES notation for 3-methoxypyran-4-one?
The canonical SMILES for 3-methoxypyran-4-one is COc1coccc1=O.
What is the InChIKey of 3-methoxypyran-4-one?
The InChIKey is WLONNGPPUOEELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c1-8-6-4-9-3-2-5(6)7/h2-4H,1H3.
What are the key properties of 3-methoxypyran-4-one?
3-methoxypyran-4-one has a molecular weight of 126.11 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypyran-4-one is sourced from PubChem (CID 22645226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).