3-ethyl-4-hydroxyfuran-2,5-dione

C6H6O4 — CID 76764562

IUPAC3-ethyl-4-hydroxyfuran-2,5-dione
SMILESCCC1=C(O)C(=O)OC1=O
InChIInChI=1S/C6H6O4/c1-2-3-4(7)6(9)10-5(3)8/h7H,2H2,1H3
InChIKeyAGYDUAPBDMCQPP-UHFFFAOYSA-N
MW142.11 g/mol
LogP0.29
Rot. Bonds1

About 3-ethyl-4-hydroxyfuran-2,5-dione

3-ethyl-4-hydroxyfuran-2,5-dione (PubChem CID 76764562) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 3-ethyl-4-hydroxyfuran-2,5-dione.

Molecular Properties

Compound Name3-ethyl-4-hydroxyfuran-2,5-dione
PubChem CID76764562
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name3-ethyl-4-hydroxyfuran-2,5-dione
SMILESCCC1=C(O)C(=O)OC1=O
InChIInChI=1S/C6H6O4/c1-2-3-4(7)6(9)10-5(3)8/h7H,2H2,1H3
InChIKeyAGYDUAPBDMCQPP-UHFFFAOYSA-N
XLogP0.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-hydroxyfuran-2(5H)-one
CID 67932016
2-Acetyltetronic acid
CID 54689134
3-Hydroxy-4-methylfuran-2,5-dione
CID 76764583
Tert-butyl 4-hydroxy-2,2-dimethyl-5-oxofuran-3-carboxylate
CID 54680717
(+)-4-Carboxy-methyl-2,4-dimethylbut-2-en-4-olide
CID 129717749
4-Carboxy-methyl-3-methylbut-2-en-4-olide
CID 129717758
3-Hydroxy-4-prop-2-enylfuran-2,5-dione
CID 54678505
3-Hydroxy-4-propylfuran-2,5-dione
CID 76764573
3-ethyl-4-hydroxy-2H-furan-5-one
CID 15082539
3-Hydroxy-4,5,5-trimethylfuran-2-one
CID 18721149
(R)-2-hydroxy-3-methoxycarbonyl-2-penten-4-olide
CID 54688321
3-Ethyl-4-hydroxy-5,5-dimethylfuran-2-one
CID 54709928

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxyfuran-2,5-dione?
The IUPAC name of 3-ethyl-4-hydroxyfuran-2,5-dione (CID 76764562) is 3-ethyl-4-hydroxyfuran-2,5-dione.
What is the SMILES notation for 3-ethyl-4-hydroxyfuran-2,5-dione?
The canonical SMILES for 3-ethyl-4-hydroxyfuran-2,5-dione is CCC1=C(O)C(=O)OC1=O.
What is the InChIKey of 3-ethyl-4-hydroxyfuran-2,5-dione?
The InChIKey is AGYDUAPBDMCQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-2-3-4(7)6(9)10-5(3)8/h7H,2H2,1H3.
What are the key properties of 3-ethyl-4-hydroxyfuran-2,5-dione?
3-ethyl-4-hydroxyfuran-2,5-dione has a molecular weight of 142.11 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxyfuran-2,5-dione is sourced from PubChem (CID 76764562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).