2,5-dimethylpyran-4-one

C7H8O2 — CID 15688785

IUPAC2,5-dimethylpyran-4-one
SMILESCc1cc(=O)c(C)co1
InChIInChI=1S/C7H8O2/c1-5-4-9-6(2)3-7(5)8/h3-4H,1-2H3
InChIKeyKRMASSJUEFXTTC-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.26
Rot. Bonds

About 2,5-dimethylpyran-4-one

2,5-dimethylpyran-4-one (PubChem CID 15688785) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 2,5-dimethylpyran-4-one.

Molecular Properties

Compound Name2,5-dimethylpyran-4-one
PubChem CID15688785
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name2,5-dimethylpyran-4-one
SMILESCc1cc(=O)c(C)co1
InChIInChI=1S/C7H8O2/c1-5-4-9-6(2)3-7(5)8/h3-4H,1-2H3
InChIKeyKRMASSJUEFXTTC-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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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyran-4-one?
The IUPAC name of 2,5-dimethylpyran-4-one (CID 15688785) is 2,5-dimethylpyran-4-one.
What is the SMILES notation for 2,5-dimethylpyran-4-one?
The canonical SMILES for 2,5-dimethylpyran-4-one is Cc1cc(=O)c(C)co1.
What is the InChIKey of 2,5-dimethylpyran-4-one?
The InChIKey is KRMASSJUEFXTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-4-9-6(2)3-7(5)8/h3-4H,1-2H3.
What are the key properties of 2,5-dimethylpyran-4-one?
2,5-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 2,5-dimethylpyran-4-one is sourced from PubChem (CID 15688785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).