3,4,5-trimethylpyran-2-one

C8H10O2 — CID 54276376

IUPAC3,4,5-trimethylpyran-2-one
SMILESCc1coc(=O)c(C)c1C
InChIInChI=1S/C8H10O2/c1-5-4-10-8(9)7(3)6(5)2/h4H,1-3H3
InChIKeyRNRZNHNTQDOYIR-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.57
Rot. Bonds

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

3,4,5-trimethylpyran-2-one (PubChem CID 54276376) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3,4,5-trimethylpyran-2-one.

Molecular Properties

Compound Name3,4,5-trimethylpyran-2-one
PubChem CID54276376
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3,4,5-trimethylpyran-2-one
SMILESCc1coc(=O)c(C)c1C
InChIInChI=1S/C8H10O2/c1-5-4-10-8(9)7(3)6(5)2/h4H,1-3H3
InChIKeyRNRZNHNTQDOYIR-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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethylpyran-2-one?
The IUPAC name of 3,4,5-trimethylpyran-2-one (CID 54276376) is 3,4,5-trimethylpyran-2-one.
What is the SMILES notation for 3,4,5-trimethylpyran-2-one?
The canonical SMILES for 3,4,5-trimethylpyran-2-one is Cc1coc(=O)c(C)c1C.
What is the InChIKey of 3,4,5-trimethylpyran-2-one?
The InChIKey is RNRZNHNTQDOYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-5-4-10-8(9)7(3)6(5)2/h4H,1-3H3.
What are the key properties of 3,4,5-trimethylpyran-2-one?
3,4,5-trimethylpyran-2-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 3,4,5-trimethylpyran-2-one is sourced from PubChem (CID 54276376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).