5-methylpyran-2,4-dione

C6H6O3 — CID 170237632

IUPAC5-methylpyran-2,4-dione
SMILESCC1=COC(=O)CC1=O
InChIInChI=1S/C6H6O3/c1-4-3-9-6(8)2-5(4)7/h3H,2H2,1H3
InChIKeyFSVUNEULBDPOGY-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.41
Rot. Bonds

About 5-methylpyran-2,4-dione

5-methylpyran-2,4-dione (PubChem CID 170237632) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 5-methylpyran-2,4-dione.

Molecular Properties

Compound Name5-methylpyran-2,4-dione
PubChem CID170237632
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name5-methylpyran-2,4-dione
SMILESCC1=COC(=O)CC1=O
InChIInChI=1S/C6H6O3/c1-4-3-9-6(8)2-5(4)7/h3H,2H2,1H3
InChIKeyFSVUNEULBDPOGY-UHFFFAOYSA-N
XLogP0.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.41
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 5-methylpyran-2,4-dione?
The IUPAC name of 5-methylpyran-2,4-dione (CID 170237632) is 5-methylpyran-2,4-dione.
What is the SMILES notation for 5-methylpyran-2,4-dione?
The canonical SMILES for 5-methylpyran-2,4-dione is CC1=COC(=O)CC1=O.
What is the InChIKey of 5-methylpyran-2,4-dione?
The InChIKey is FSVUNEULBDPOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c1-4-3-9-6(8)2-5(4)7/h3H,2H2,1H3.
What are the key properties of 5-methylpyran-2,4-dione?
5-methylpyran-2,4-dione has a molecular weight of 126.11 g/mol, XLogP of 0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylpyran-2,4-dione is sourced from PubChem (CID 170237632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).