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

C12H16O4 — CID 602189

IUPAC3-butanoyl-6-propylpyran-2,4-dione
SMILESCCCC(=O)C1C(=O)C=C(CCC)OC1=O
InChIInChI=1S/C12H16O4/c1-3-5-8-7-10(14)11(12(15)16-8)9(13)6-4-2/h7,11H,3-6H2,1-2H3
InChIKeyUJIMXTQVGCAWGW-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.78
Rot. Bonds5

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

3-butanoyl-6-propylpyran-2,4-dione (PubChem CID 602189) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-butanoyl-6-propylpyran-2,4-dione.

Molecular Properties

Compound Name3-butanoyl-6-propylpyran-2,4-dione
PubChem CID602189
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-butanoyl-6-propylpyran-2,4-dione
SMILESCCCC(=O)C1C(=O)C=C(CCC)OC1=O
InChIInChI=1S/C12H16O4/c1-3-5-8-7-10(14)11(12(15)16-8)9(13)6-4-2/h7,11H,3-6H2,1-2H3
InChIKeyUJIMXTQVGCAWGW-UHFFFAOYSA-N
XLogP1.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.78
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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Related Compounds

Dehydroacetic acid
CID 122903
Phomaligadione A
CID 21728898
Ethyl 4-ethoxy-2-oxocyclohex-3-ene-1-carboxylate
CID 58997709
(3R)-3-acetyl-6-methylpyran-2,4-dione
CID 667426
(6R,11S)-3-ethyl-4,10-dimethyl-11-(3-methylbut-2-enyl)-2-oxaspiro[5.5]undeca-3,9-diene-1,5-dione
CID 162884205
[(1R,5R)-4-methoxy-1,5-dimethyl-2,6-dioxocyclohex-3-en-1-yl] (2R)-2-methylbutanoate
CID 162892897
3-Butanoyl-6-methylpyran-2,4-dione
CID 2838810
Carvone acetate
CID 121008237
Methyl 4,6,6-trimethyl-2-oxocyclohex-3-ene-1-carboxylate
CID 12576899
6-Ethyl-3-propionyl-2H-pyran-2,4(3H)-dione
CID 545133
6-Methyl-3-propionyl-2H-pyran-2,4(3H)-dione
CID 592637
3-Oxo-4-(pent-4-en-1-yl)cyclohex-1-en-1-yl acetate
CID 12474519

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-6-propylpyran-2,4-dione?
The IUPAC name of 3-butanoyl-6-propylpyran-2,4-dione (CID 602189) is 3-butanoyl-6-propylpyran-2,4-dione.
What is the SMILES notation for 3-butanoyl-6-propylpyran-2,4-dione?
The canonical SMILES for 3-butanoyl-6-propylpyran-2,4-dione is CCCC(=O)C1C(=O)C=C(CCC)OC1=O.
What is the InChIKey of 3-butanoyl-6-propylpyran-2,4-dione?
The InChIKey is UJIMXTQVGCAWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-5-8-7-10(14)11(12(15)16-8)9(13)6-4-2/h7,11H,3-6H2,1-2H3.
What are the key properties of 3-butanoyl-6-propylpyran-2,4-dione?
3-butanoyl-6-propylpyran-2,4-dione has a molecular weight of 224.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-6-propylpyran-2,4-dione is sourced from PubChem (CID 602189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).