6-propan-2-ylpyran-2,4-dione

C8H10O3 — CID 573935

IUPAC6-propan-2-ylpyran-2,4-dione
SMILESCC(C)C1=CC(=O)CC(=O)O1
InChIInChI=1S/C8H10O3/c1-5(2)7-3-6(9)4-8(10)11-7/h3,5H,4H2,1-2H3
InChIKeyGSXMMKBIKVEXMG-UHFFFAOYSA-N
MW154.16 g/mol
LogP1.04
Rot. Bonds1

About 6-propan-2-ylpyran-2,4-dione

6-propan-2-ylpyran-2,4-dione (PubChem CID 573935) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 6-propan-2-ylpyran-2,4-dione.

Molecular Properties

Compound Name6-propan-2-ylpyran-2,4-dione
PubChem CID573935
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name6-propan-2-ylpyran-2,4-dione
SMILESCC(C)C1=CC(=O)CC(=O)O1
InChIInChI=1S/C8H10O3/c1-5(2)7-3-6(9)4-8(10)11-7/h3,5H,4H2,1-2H3
InChIKeyGSXMMKBIKVEXMG-UHFFFAOYSA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.04
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 6-propan-2-ylpyran-2,4-dione?
The IUPAC name of 6-propan-2-ylpyran-2,4-dione (CID 573935) is 6-propan-2-ylpyran-2,4-dione.
What is the SMILES notation for 6-propan-2-ylpyran-2,4-dione?
The canonical SMILES for 6-propan-2-ylpyran-2,4-dione is CC(C)C1=CC(=O)CC(=O)O1.
What is the InChIKey of 6-propan-2-ylpyran-2,4-dione?
The InChIKey is GSXMMKBIKVEXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5(2)7-3-6(9)4-8(10)11-7/h3,5H,4H2,1-2H3.
What are the key properties of 6-propan-2-ylpyran-2,4-dione?
6-propan-2-ylpyran-2,4-dione has a molecular weight of 154.16 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-ylpyran-2,4-dione is sourced from PubChem (CID 573935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).