3-propan-2-ylfuran-2,5-dione

C7H8O3 — CID 522121

IUPAC3-propan-2-ylfuran-2,5-dione
SMILESCC(C)C1=CC(=O)OC1=O
InChIInChI=1S/C7H8O3/c1-4(2)5-3-6(8)10-7(5)9/h3-4H,1-2H3
InChIKeyQSWLSAYLEATCSH-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.65
Rot. Bonds1

About 3-propan-2-ylfuran-2,5-dione

3-propan-2-ylfuran-2,5-dione (PubChem CID 522121) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-propan-2-ylfuran-2,5-dione.

Molecular Properties

Compound Name3-propan-2-ylfuran-2,5-dione
PubChem CID522121
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-propan-2-ylfuran-2,5-dione
SMILESCC(C)C1=CC(=O)OC1=O
InChIInChI=1S/C7H8O3/c1-4(2)5-3-6(8)10-7(5)9/h3-4H,1-2H3
InChIKeyQSWLSAYLEATCSH-UHFFFAOYSA-N
XLogP0.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.65
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 3-propan-2-ylfuran-2,5-dione?
The IUPAC name of 3-propan-2-ylfuran-2,5-dione (CID 522121) is 3-propan-2-ylfuran-2,5-dione.
What is the SMILES notation for 3-propan-2-ylfuran-2,5-dione?
The canonical SMILES for 3-propan-2-ylfuran-2,5-dione is CC(C)C1=CC(=O)OC1=O.
What is the InChIKey of 3-propan-2-ylfuran-2,5-dione?
The InChIKey is QSWLSAYLEATCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-4(2)5-3-6(8)10-7(5)9/h3-4H,1-2H3.
What are the key properties of 3-propan-2-ylfuran-2,5-dione?
3-propan-2-ylfuran-2,5-dione has a molecular weight of 140.14 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylfuran-2,5-dione is sourced from PubChem (CID 522121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).