3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione

C8H8O4 — CID 90798596

IUPAC3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione
SMILESCC1=C(CC2CO2)C(=O)OC1=O
InChIInChI=1S/C8H8O4/c1-4-6(2-5-3-11-5)8(10)12-7(4)9/h5H,2-3H2,1H3
InChIKeyFOBUZZAZQMYVSG-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.18
Rot. Bonds2

About 3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione

3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione (PubChem CID 90798596) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione
PubChem CID90798596
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione
SMILESCC1=C(CC2CO2)C(=O)OC1=O
InChIInChI=1S/C8H8O4/c1-4-6(2-5-3-11-5)8(10)12-7(4)9/h5H,2-3H2,1H3
InChIKeyFOBUZZAZQMYVSG-UHFFFAOYSA-N
XLogP0.18
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione?
The IUPAC name of 3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione (CID 90798596) is 3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione.
What is the SMILES notation for 3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione?
The canonical SMILES for 3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione is CC1=C(CC2CO2)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione?
The InChIKey is FOBUZZAZQMYVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-4-6(2-5-3-11-5)8(10)12-7(4)9/h5H,2-3H2,1H3.
What are the key properties of 3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione?
3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione has a molecular weight of 168.15 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxiran-2-ylmethyl)furan-2,5-dione is sourced from PubChem (CID 90798596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).