methyl 2,5-dimethyl-4-oxofuran-3-carboxylate

C8H10O4 — CID 154353531

IUPACmethyl 2,5-dimethyl-4-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)C1=O
InChIInChI=1S/C8H10O4/c1-4-6(8(10)11-3)7(9)5(2)12-4/h5H,1-3H3
InChIKeyGXADXUXWSCURST-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds1

About methyl 2,5-dimethyl-4-oxofuran-3-carboxylate

methyl 2,5-dimethyl-4-oxofuran-3-carboxylate (PubChem CID 154353531) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-oxofuran-3-carboxylate
PubChem CID154353531
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 2,5-dimethyl-4-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(C)C1=O
InChIInChI=1S/C8H10O4/c1-4-6(8(10)11-3)7(9)5(2)12-4/h5H,1-3H3
InChIKeyGXADXUXWSCURST-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-oxofuran-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-oxofuran-3-carboxylate (CID 154353531) is methyl 2,5-dimethyl-4-oxofuran-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-oxofuran-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-oxofuran-3-carboxylate is COC(=O)C1=C(C)OC(C)C1=O.
What is the InChIKey of methyl 2,5-dimethyl-4-oxofuran-3-carboxylate?
The InChIKey is GXADXUXWSCURST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-6(8(10)11-3)7(9)5(2)12-4/h5H,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-oxofuran-3-carboxylate?
methyl 2,5-dimethyl-4-oxofuran-3-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-oxofuran-3-carboxylate is sourced from PubChem (CID 154353531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).