2,3-dimethoxy-5,6-dimethylpyran-4-one

C9H12O4 — CID 46938962

IUPAC2,3-dimethoxy-5,6-dimethylpyran-4-one
SMILESCOc1oc(C)c(C)c(=O)c1OC
InChIInChI=1S/C9H12O4/c1-5-6(2)13-9(12-4)8(11-3)7(5)10/h1-4H3
InChIKeySEHBUYATKZTGCL-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.27
Rot. Bonds2

About 2,3-dimethoxy-5,6-dimethylpyran-4-one

2,3-dimethoxy-5,6-dimethylpyran-4-one (PubChem CID 46938962) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,3-dimethoxy-5,6-dimethylpyran-4-one.

Molecular Properties

Compound Name2,3-dimethoxy-5,6-dimethylpyran-4-one
PubChem CID46938962
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,3-dimethoxy-5,6-dimethylpyran-4-one
SMILESCOc1oc(C)c(C)c(=O)c1OC
InChIInChI=1S/C9H12O4/c1-5-6(2)13-9(12-4)8(11-3)7(5)10/h1-4H3
InChIKeySEHBUYATKZTGCL-UHFFFAOYSA-N
XLogP1.27
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-dimethoxy-5,6-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 2,3-dimethoxy-5,6-dimethylpyran-4-one?
The IUPAC name of 2,3-dimethoxy-5,6-dimethylpyran-4-one (CID 46938962) is 2,3-dimethoxy-5,6-dimethylpyran-4-one.
What is the SMILES notation for 2,3-dimethoxy-5,6-dimethylpyran-4-one?
The canonical SMILES for 2,3-dimethoxy-5,6-dimethylpyran-4-one is COc1oc(C)c(C)c(=O)c1OC.
What is the InChIKey of 2,3-dimethoxy-5,6-dimethylpyran-4-one?
The InChIKey is SEHBUYATKZTGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-6(2)13-9(12-4)8(11-3)7(5)10/h1-4H3.
What are the key properties of 2,3-dimethoxy-5,6-dimethylpyran-4-one?
2,3-dimethoxy-5,6-dimethylpyran-4-one has a molecular weight of 184.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5,6-dimethylpyran-4-one is sourced from PubChem (CID 46938962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).