6-methyl-3-propanoylpyran-2,4-dione

C9H10O4 — CID 592637

IUPAC6-methyl-3-propanoylpyran-2,4-dione
SMILESCCC(=O)C1C(=O)C=C(C)OC1=O
InChIInChI=1S/C9H10O4/c1-3-6(10)8-7(11)4-5(2)13-9(8)12/h4,8H,3H2,1-2H3
InChIKeyOBHNGYCXPMVWLC-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.61
Rot. Bonds2

About 6-methyl-3-propanoylpyran-2,4-dione

6-methyl-3-propanoylpyran-2,4-dione (PubChem CID 592637) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 6-methyl-3-propanoylpyran-2,4-dione.

Molecular Properties

Compound Name6-methyl-3-propanoylpyran-2,4-dione
PubChem CID592637
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name6-methyl-3-propanoylpyran-2,4-dione
SMILESCCC(=O)C1C(=O)C=C(C)OC1=O
InChIInChI=1S/C9H10O4/c1-3-6(10)8-7(11)4-5(2)13-9(8)12/h4,8H,3H2,1-2H3
InChIKeyOBHNGYCXPMVWLC-UHFFFAOYSA-N
XLogP0.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.61
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 6-methyl-3-propanoylpyran-2,4-dione?
The IUPAC name of 6-methyl-3-propanoylpyran-2,4-dione (CID 592637) is 6-methyl-3-propanoylpyran-2,4-dione.
What is the SMILES notation for 6-methyl-3-propanoylpyran-2,4-dione?
The canonical SMILES for 6-methyl-3-propanoylpyran-2,4-dione is CCC(=O)C1C(=O)C=C(C)OC1=O.
What is the InChIKey of 6-methyl-3-propanoylpyran-2,4-dione?
The InChIKey is OBHNGYCXPMVWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-6(10)8-7(11)4-5(2)13-9(8)12/h4,8H,3H2,1-2H3.
What are the key properties of 6-methyl-3-propanoylpyran-2,4-dione?
6-methyl-3-propanoylpyran-2,4-dione has a molecular weight of 182.17 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-propanoylpyran-2,4-dione is sourced from PubChem (CID 592637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).