2,3,5-trimethylpyran-4-one

C8H10O2 — CID 15055118

IUPAC2,3,5-trimethylpyran-4-one
SMILESCc1occ(C)c(=O)c1C
InChIInChI=1S/C8H10O2/c1-5-4-10-7(3)6(2)8(5)9/h4H,1-3H3
InChIKeyPYNCUTAJKAXSJJ-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.57
Rot. Bonds

About 2,3,5-trimethylpyran-4-one

2,3,5-trimethylpyran-4-one (PubChem CID 15055118) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 2,3,5-trimethylpyran-4-one.

Molecular Properties

Compound Name2,3,5-trimethylpyran-4-one
PubChem CID15055118
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name2,3,5-trimethylpyran-4-one
SMILESCc1occ(C)c(=O)c1C
InChIInChI=1S/C8H10O2/c1-5-4-10-7(3)6(2)8(5)9/h4H,1-3H3
InChIKeyPYNCUTAJKAXSJJ-UHFFFAOYSA-N
XLogP1.57
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3,5-trimethylpyran-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 2,3,5-trimethylpyran-4-one?
The IUPAC name of 2,3,5-trimethylpyran-4-one (CID 15055118) is 2,3,5-trimethylpyran-4-one.
What is the SMILES notation for 2,3,5-trimethylpyran-4-one?
The canonical SMILES for 2,3,5-trimethylpyran-4-one is Cc1occ(C)c(=O)c1C.
What is the InChIKey of 2,3,5-trimethylpyran-4-one?
The InChIKey is PYNCUTAJKAXSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-5-4-10-7(3)6(2)8(5)9/h4H,1-3H3.
What are the key properties of 2,3,5-trimethylpyran-4-one?
2,3,5-trimethylpyran-4-one has a molecular weight of 138.17 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylpyran-4-one is sourced from PubChem (CID 15055118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).