2,3-dimethylpyran-4-one

C7H8O2 — CID 5314245

IUPAC2,3-dimethylpyran-4-one
SMILESCc1occc(=O)c1C
InChIInChI=1S/C7H8O2/c1-5-6(2)9-4-3-7(5)8/h3-4H,1-2H3
InChIKeyXXMXPYZVEFTXCQ-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.26
Rot. Bonds

About 2,3-dimethylpyran-4-one

2,3-dimethylpyran-4-one (PubChem CID 5314245) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 2,3-dimethylpyran-4-one.

Molecular Properties

Compound Name2,3-dimethylpyran-4-one
PubChem CID5314245
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name2,3-dimethylpyran-4-one
SMILESCc1occc(=O)c1C
InChIInChI=1S/C7H8O2/c1-5-6(2)9-4-3-7(5)8/h3-4H,1-2H3
InChIKeyXXMXPYZVEFTXCQ-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

2,3-Dimethyl-2,5-cyclohexadiene-1,4-dione
CID 10688
3-[(E)-2-hydroxyethenyl]-2-propylpyran-4-one
CID 5955283
2-Methyl-4-pyrone
CID 11105333
2-Methyl-3-hydroxyethylenepyran-4-one
CID 5986986
2-Methoxy-3-methyl-1,4-benzoquinone
CID 10931620
2-Ethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 11126633
2,3,5-Trimethylpyran-4-one
CID 15055118
2,5-Dimethyl-4-pyrone
CID 15688785
2-(Methoxymethylidene)cyclopent-4-ene-1,3-dione
CID 90881508
2-(2-Methyl-4-oxo-3-pyranyl)acetaldehyde
CID 40469791
3-Ethyl-2-methylpyran-4-one
CID 13348270
2-Ethyl-3-methylpyran-4-one
CID 14910739

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylpyran-4-one?
The IUPAC name of 2,3-dimethylpyran-4-one (CID 5314245) is 2,3-dimethylpyran-4-one.
What is the SMILES notation for 2,3-dimethylpyran-4-one?
The canonical SMILES for 2,3-dimethylpyran-4-one is Cc1occc(=O)c1C.
What is the InChIKey of 2,3-dimethylpyran-4-one?
The InChIKey is XXMXPYZVEFTXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-6(2)9-4-3-7(5)8/h3-4H,1-2H3.
What are the key properties of 2,3-dimethylpyran-4-one?
2,3-dimethylpyran-4-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 2,3-dimethylpyran-4-one is sourced from PubChem (CID 5314245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).