3,4-dimethylpyran-2-one

C7H8O2 — CID 13348275

IUPAC3,4-dimethylpyran-2-one
SMILESCc1ccoc(=O)c1C
InChIInChI=1S/C7H8O2/c1-5-3-4-9-7(8)6(5)2/h3-4H,1-2H3
InChIKeyQMCKGKBSGKZPON-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.26
Rot. Bonds

About 3,4-dimethylpyran-2-one

3,4-dimethylpyran-2-one (PubChem CID 13348275) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3,4-dimethylpyran-2-one.

Molecular Properties

Compound Name3,4-dimethylpyran-2-one
PubChem CID13348275
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3,4-dimethylpyran-2-one
SMILESCc1ccoc(=O)c1C
InChIInChI=1S/C7H8O2/c1-5-3-4-9-7(8)6(5)2/h3-4H,1-2H3
InChIKeyQMCKGKBSGKZPON-UHFFFAOYSA-N
XLogP1.26
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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8-hydroxy-6,7-dimethylisochromen-1-one
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3-methyl-2-methylsulfinylfuran
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6-methyl-5-nitroisochromen-1-one
CID 59515784
2,3-dimethylfuran;propane
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3-methylfuran-2-carbonyl iodide
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2-ethyl-3-methylfuran;methane
CID 160795170
7-methylpyrano[2,3-d]triazole
CID 162789064
3-methyl-2-[(E)-prop-1-enyl]furan
CID 59930560
2-(difluoromethyl)-3-methylfuran
CID 99986071

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylpyran-2-one?
The IUPAC name of 3,4-dimethylpyran-2-one (CID 13348275) is 3,4-dimethylpyran-2-one.
What is the SMILES notation for 3,4-dimethylpyran-2-one?
The canonical SMILES for 3,4-dimethylpyran-2-one is Cc1ccoc(=O)c1C.
What is the InChIKey of 3,4-dimethylpyran-2-one?
The InChIKey is QMCKGKBSGKZPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-3-4-9-7(8)6(5)2/h3-4H,1-2H3.
What are the key properties of 3,4-dimethylpyran-2-one?
3,4-dimethylpyran-2-one has a molecular weight of 124.14 g/mol, XLogP of 1.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylpyran-2-one is sourced from PubChem (CID 13348275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).