2-methyl-4H-pyran-3-one

C6H8O2 — CID 70559063

IUPAC2-methyl-4H-pyran-3-one
SMILESCC1OC=CCC1=O
InChIInChI=1S/C6H8O2/c1-5-6(7)3-2-4-8-5/h2,4-5H,3H2,1H3
InChIKeyGFBNPODVFDHVSQ-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.88
Rot. Bonds

About 2-methyl-4H-pyran-3-one

2-methyl-4H-pyran-3-one (PubChem CID 70559063) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-methyl-4H-pyran-3-one.

Molecular Properties

Compound Name2-methyl-4H-pyran-3-one
PubChem CID70559063
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-methyl-4H-pyran-3-one
SMILESCC1OC=CCC1=O
InChIInChI=1S/C6H8O2/c1-5-6(7)3-2-4-8-5/h2,4-5H,3H2,1H3
InChIKeyGFBNPODVFDHVSQ-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4H-pyran-3-one?
The IUPAC name of 2-methyl-4H-pyran-3-one (CID 70559063) is 2-methyl-4H-pyran-3-one.
What is the SMILES notation for 2-methyl-4H-pyran-3-one?
The canonical SMILES for 2-methyl-4H-pyran-3-one is CC1OC=CCC1=O.
What is the InChIKey of 2-methyl-4H-pyran-3-one?
The InChIKey is GFBNPODVFDHVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5-6(7)3-2-4-8-5/h2,4-5H,3H2,1H3.
What are the key properties of 2-methyl-4H-pyran-3-one?
2-methyl-4H-pyran-3-one has a molecular weight of 112.13 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4H-pyran-3-one is sourced from PubChem (CID 70559063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).