3-methyl-2H-pyran-5-one

C6H8O2 — CID 12518095

IUPAC3-methyl-2H-pyran-5-one
SMILESCC1=CC(=O)COC1
InChIInChI=1S/C6H8O2/c1-5-2-6(7)4-8-3-5/h2H,3-4H2,1H3
InChIKeyGOXUGADWMYJDBU-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.53
Rot. Bonds

About 3-methyl-2H-pyran-5-one

3-methyl-2H-pyran-5-one (PubChem CID 12518095) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name3-methyl-2H-pyran-5-one
PubChem CID12518095
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name3-methyl-2H-pyran-5-one
SMILESCC1=CC(=O)COC1
InChIInChI=1S/C6H8O2/c1-5-2-6(7)4-8-3-5/h2H,3-4H2,1H3
InChIKeyGOXUGADWMYJDBU-UHFFFAOYSA-N
XLogP0.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-pyran-5-one?
The IUPAC name of 3-methyl-2H-pyran-5-one (CID 12518095) is 3-methyl-2H-pyran-5-one.
What is the SMILES notation for 3-methyl-2H-pyran-5-one?
The canonical SMILES for 3-methyl-2H-pyran-5-one is CC1=CC(=O)COC1.
What is the InChIKey of 3-methyl-2H-pyran-5-one?
The InChIKey is GOXUGADWMYJDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5-2-6(7)4-8-3-5/h2H,3-4H2,1H3.
What are the key properties of 3-methyl-2H-pyran-5-one?
3-methyl-2H-pyran-5-one has a molecular weight of 112.13 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-pyran-5-one is sourced from PubChem (CID 12518095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).