3-propylfuran-2,5-dione

C7H8O3 — CID 54045431

IUPAC3-propylfuran-2,5-dione
SMILESCCCC1=CC(=O)OC1=O
InChIInChI=1S/C7H8O3/c1-2-3-5-4-6(8)10-7(5)9/h4H,2-3H2,1H3
InChIKeyLPFJFXRQANKTRA-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.80
Rot. Bonds2

About 3-propylfuran-2,5-dione

3-propylfuran-2,5-dione (PubChem CID 54045431) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-propylfuran-2,5-dione.

Molecular Properties

Compound Name3-propylfuran-2,5-dione
PubChem CID54045431
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-propylfuran-2,5-dione
SMILESCCCC1=CC(=O)OC1=O
InChIInChI=1S/C7H8O3/c1-2-3-5-4-6(8)10-7(5)9/h4H,2-3H2,1H3
InChIKeyLPFJFXRQANKTRA-UHFFFAOYSA-N
XLogP0.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.80
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-propylfuran-2,5-dione?
The IUPAC name of 3-propylfuran-2,5-dione (CID 54045431) is 3-propylfuran-2,5-dione.
What is the SMILES notation for 3-propylfuran-2,5-dione?
The canonical SMILES for 3-propylfuran-2,5-dione is CCCC1=CC(=O)OC1=O.
What is the InChIKey of 3-propylfuran-2,5-dione?
The InChIKey is LPFJFXRQANKTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-2-3-5-4-6(8)10-7(5)9/h4H,2-3H2,1H3.
What are the key properties of 3-propylfuran-2,5-dione?
3-propylfuran-2,5-dione has a molecular weight of 140.14 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylfuran-2,5-dione is sourced from PubChem (CID 54045431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).