3,4,5-trimethyl-3H-pyran-2,6-dione

C8H10O3 — CID 14026948

IUPAC3,4,5-trimethyl-3H-pyran-2,6-dione
SMILESCC1=C(C)C(C)C(=O)OC1=O
InChIInChI=1S/C8H10O3/c1-4-5(2)7(9)11-8(10)6(4)3/h5H,1-3H3
InChIKeyXSEKLIDLTOGLTM-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.04
Rot. Bonds

About 3,4,5-trimethyl-3H-pyran-2,6-dione

3,4,5-trimethyl-3H-pyran-2,6-dione (PubChem CID 14026948) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3,4,5-trimethyl-3H-pyran-2,6-dione.

Molecular Properties

Compound Name3,4,5-trimethyl-3H-pyran-2,6-dione
PubChem CID14026948
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3,4,5-trimethyl-3H-pyran-2,6-dione
SMILESCC1=C(C)C(C)C(=O)OC1=O
InChIInChI=1S/C8H10O3/c1-4-5(2)7(9)11-8(10)6(4)3/h5H,1-3H3
InChIKeyXSEKLIDLTOGLTM-UHFFFAOYSA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-3H-pyran-2,6-dione?
The IUPAC name of 3,4,5-trimethyl-3H-pyran-2,6-dione (CID 14026948) is 3,4,5-trimethyl-3H-pyran-2,6-dione.
What is the SMILES notation for 3,4,5-trimethyl-3H-pyran-2,6-dione?
The canonical SMILES for 3,4,5-trimethyl-3H-pyran-2,6-dione is CC1=C(C)C(C)C(=O)OC1=O.
What is the InChIKey of 3,4,5-trimethyl-3H-pyran-2,6-dione?
The InChIKey is XSEKLIDLTOGLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-5(2)7(9)11-8(10)6(4)3/h5H,1-3H3.
What are the key properties of 3,4,5-trimethyl-3H-pyran-2,6-dione?
3,4,5-trimethyl-3H-pyran-2,6-dione has a molecular weight of 154.16 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-3H-pyran-2,6-dione is sourced from PubChem (CID 14026948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).