3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione

C12H16O4 — CID 602188

IUPAC3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione
SMILESCC(C)C(=O)C1C(=O)C=C(C(C)C)OC1=O
InChIInChI=1S/C12H16O4/c1-6(2)9-5-8(13)10(12(15)16-9)11(14)7(3)4/h5-7,10H,1-4H3
InChIKeyDCPVNJFAZMZFRG-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.49
Rot. Bonds3

About 3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione

3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione (PubChem CID 602188) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione.

Molecular Properties

Compound Name3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione
PubChem CID602188
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione
SMILESCC(C)C(=O)C1C(=O)C=C(C(C)C)OC1=O
InChIInChI=1S/C12H16O4/c1-6(2)9-5-8(13)10(12(15)16-9)11(14)7(3)4/h5-7,10H,1-4H3
InChIKeyDCPVNJFAZMZFRG-UHFFFAOYSA-N
XLogP1.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.49
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
Sodium Dehydroacetate
CID 23721629
Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
Methyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
CID 15581456
2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-, sodium salt, monohydrate
CID 23703987
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
3-(1',2'-Epoxypropyloxy)-5,5-dimethyl-cyclohex-2-en-1-one
CID 12454356

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione?
The IUPAC name of 3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione (CID 602188) is 3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione.
What is the SMILES notation for 3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione?
The canonical SMILES for 3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione is CC(C)C(=O)C1C(=O)C=C(C(C)C)OC1=O.
What is the InChIKey of 3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione?
The InChIKey is DCPVNJFAZMZFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6(2)9-5-8(13)10(12(15)16-9)11(14)7(3)4/h5-7,10H,1-4H3.
What are the key properties of 3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione?
3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione has a molecular weight of 224.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoyl)-6-propan-2-ylpyran-2,4-dione is sourced from PubChem (CID 602188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).