4-Methylfuran-2,3-dione

C5H4O3 — CID 18185992

IUPAC4-methylfuran-2,3-dione
SMILESCC1=COC(=O)C1=O
InChIInChI=1S/C5H4O3/c1-3-2-8-5(7)4(3)6/h2H,1H3
InChIKeyCXNNFUZAYYCMMA-UHFFFAOYSA-N
MW112.08 g/mol
LogP0.20
Rot. Bonds

About 4-Methylfuran-2,3-dione

4-Methylfuran-2,3-dione (PubChem CID 18185992) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is 4-methylfuran-2,3-dione.

Molecular Properties

Compound Name4-Methylfuran-2,3-dione
PubChem CID18185992
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Name4-methylfuran-2,3-dione
SMILESCC1=COC(=O)C1=O
InChIInChI=1S/C5H4O3/c1-3-2-8-5(7)4(3)6/h2H,1H3
InChIKeyCXNNFUZAYYCMMA-UHFFFAOYSA-N
XLogP0.20
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity178

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(E)-Ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate
CID 57345892
ethyl (Z)-4-ethoxy-3-methyl-2-oxobut-3-enoate
CID 97041867
Butyl 3-methyl-2-oxobut-3-enoate
CID 164672373
Methyl 4-ethoxy-3-methyl-2-oxobut-3-enoate
CID 46894612
methyl (3E)-3-(ethoxymethylidene)-2-oxopentanoate
CID 46894613
Ethyl 3-methyl-2-oxobut-3-enoate
CID 11672679
4-Methylfuran-3-one
CID 12711593
4-Ethylfuran-3-one
CID 13759282
Methyl 3-methyl-2-oxobut-3-enoate
CID 13968627
Ethyl 4-ethoxy-3-methyl-2-oxo-but-3-enoate
CID 70700229
(E)-4-ethoxy-3-methyl-2-oxobut-3-enoic acid
CID 88532428
4-Ethoxy-3-methyl-2-oxobut-3-enoic acid
CID 131208546

Frequently Asked Questions

What is the IUPAC name of 4-Methylfuran-2,3-dione?
The IUPAC name of 4-Methylfuran-2,3-dione (CID 18185992) is 4-methylfuran-2,3-dione.
What is the SMILES notation for 4-Methylfuran-2,3-dione?
The canonical SMILES for 4-Methylfuran-2,3-dione is CC1=COC(=O)C1=O.
What is the InChIKey of 4-Methylfuran-2,3-dione?
The InChIKey is CXNNFUZAYYCMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c1-3-2-8-5(7)4(3)6/h2H,1H3.
What are the key properties of 4-Methylfuran-2,3-dione?
4-Methylfuran-2,3-dione has a molecular weight of 112.08 g/mol, XLogP of 0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Methylfuran-2,3-dione is sourced from PubChem (CID 18185992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).