3-butanoyl-6-methylpyran-2,4-dione

C10H12O4 — CID 2838810

IUPAC3-butanoyl-6-methylpyran-2,4-dione
SMILESCCCC(=O)C1C(=O)C=C(C)OC1=O
InChIInChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,9H,3-4H2,1-2H3
InChIKeyZBZPXCSVZBFCKW-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.00
Rot. Bonds3

About 3-butanoyl-6-methylpyran-2,4-dione

3-butanoyl-6-methylpyran-2,4-dione (PubChem CID 2838810) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-butanoyl-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-butanoyl-6-methylpyran-2,4-dione
PubChem CID2838810
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-butanoyl-6-methylpyran-2,4-dione
SMILESCCCC(=O)C1C(=O)C=C(C)OC1=O
InChIInChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,9H,3-4H2,1-2H3
InChIKeyZBZPXCSVZBFCKW-UHFFFAOYSA-N
XLogP1.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butanoyl-6-methylpyran-2,4-dione?
The IUPAC name of 3-butanoyl-6-methylpyran-2,4-dione (CID 2838810) is 3-butanoyl-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-butanoyl-6-methylpyran-2,4-dione?
The canonical SMILES for 3-butanoyl-6-methylpyran-2,4-dione is CCCC(=O)C1C(=O)C=C(C)OC1=O.
What is the InChIKey of 3-butanoyl-6-methylpyran-2,4-dione?
The InChIKey is ZBZPXCSVZBFCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,9H,3-4H2,1-2H3.
What are the key properties of 3-butanoyl-6-methylpyran-2,4-dione?
3-butanoyl-6-methylpyran-2,4-dione has a molecular weight of 196.20 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-6-methylpyran-2,4-dione is sourced from PubChem (CID 2838810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).