3-butyl-4-ethylfuran-2,5-dione

C10H14O3 — CID 87418940

IUPAC3-butyl-4-ethylfuran-2,5-dione
SMILESCCCCC1=C(CC)C(=O)OC1=O
InChIInChI=1S/C10H14O3/c1-3-5-6-8-7(4-2)9(11)13-10(8)12/h3-6H2,1-2H3
InChIKeyKREFYSYEGHYLKX-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.97
Rot. Bonds4

About 3-butyl-4-ethylfuran-2,5-dione

3-butyl-4-ethylfuran-2,5-dione (PubChem CID 87418940) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-butyl-4-ethylfuran-2,5-dione.

Molecular Properties

Compound Name3-butyl-4-ethylfuran-2,5-dione
PubChem CID87418940
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-butyl-4-ethylfuran-2,5-dione
SMILESCCCCC1=C(CC)C(=O)OC1=O
InChIInChI=1S/C10H14O3/c1-3-5-6-8-7(4-2)9(11)13-10(8)12/h3-6H2,1-2H3
InChIKeyKREFYSYEGHYLKX-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.97
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-butyl-4-ethylfuran-2,5-dione?
The IUPAC name of 3-butyl-4-ethylfuran-2,5-dione (CID 87418940) is 3-butyl-4-ethylfuran-2,5-dione.
What is the SMILES notation for 3-butyl-4-ethylfuran-2,5-dione?
The canonical SMILES for 3-butyl-4-ethylfuran-2,5-dione is CCCCC1=C(CC)C(=O)OC1=O.
What is the InChIKey of 3-butyl-4-ethylfuran-2,5-dione?
The InChIKey is KREFYSYEGHYLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-5-6-8-7(4-2)9(11)13-10(8)12/h3-6H2,1-2H3.
What are the key properties of 3-butyl-4-ethylfuran-2,5-dione?
3-butyl-4-ethylfuran-2,5-dione has a molecular weight of 182.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-ethylfuran-2,5-dione is sourced from PubChem (CID 87418940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).