3,5-dimethylpyran-4-one

C7H8O2 — CID 579951

IUPAC3,5-dimethylpyran-4-one
SMILESCc1cocc(C)c1=O
InChIInChI=1S/C7H8O2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3
InChIKeyTYNBCLRVUQVAEV-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.26
Rot. Bonds

About 3,5-dimethylpyran-4-one

3,5-dimethylpyran-4-one (PubChem CID 579951) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3,5-dimethylpyran-4-one.

Molecular Properties

Compound Name3,5-dimethylpyran-4-one
PubChem CID579951
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3,5-dimethylpyran-4-one
SMILESCc1cocc(C)c1=O
InChIInChI=1S/C7H8O2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3
InChIKeyTYNBCLRVUQVAEV-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

Analyze 3,5-dimethylpyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethylpyran-4-one?
The IUPAC name of 3,5-dimethylpyran-4-one (CID 579951) is 3,5-dimethylpyran-4-one.
What is the SMILES notation for 3,5-dimethylpyran-4-one?
The canonical SMILES for 3,5-dimethylpyran-4-one is Cc1cocc(C)c1=O.
What is the InChIKey of 3,5-dimethylpyran-4-one?
The InChIKey is TYNBCLRVUQVAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-5-3-9-4-6(2)7(5)8/h3-4H,1-2H3.
What are the key properties of 3,5-dimethylpyran-4-one?
3,5-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 3,5-dimethylpyran-4-one is sourced from PubChem (CID 579951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).