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

C8H10O4 — CID 54530193

IUPACmethyl 5,5-dimethyl-4-oxofuran-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C8H10O4/c1-8(2)6(9)4-5(12-8)7(10)11-3/h4H,1-3H3
InChIKeyYVYYYTBXSOHDJD-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds1

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

methyl 5,5-dimethyl-4-oxofuran-2-carboxylate (PubChem CID 54530193) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 5,5-dimethyl-4-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-4-oxofuran-2-carboxylate
PubChem CID54530193
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 5,5-dimethyl-4-oxofuran-2-carboxylate
SMILESCOC(=O)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C8H10O4/c1-8(2)6(9)4-5(12-8)7(10)11-3/h4H,1-3H3
InChIKeyYVYYYTBXSOHDJD-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

Analyze methyl 5,5-dimethyl-4-oxofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-4-oxofuran-2-carboxylate?
The IUPAC name of methyl 5,5-dimethyl-4-oxofuran-2-carboxylate (CID 54530193) is methyl 5,5-dimethyl-4-oxofuran-2-carboxylate.
What is the SMILES notation for methyl 5,5-dimethyl-4-oxofuran-2-carboxylate?
The canonical SMILES for methyl 5,5-dimethyl-4-oxofuran-2-carboxylate is COC(=O)C1=CC(=O)C(C)(C)O1.
What is the InChIKey of methyl 5,5-dimethyl-4-oxofuran-2-carboxylate?
The InChIKey is YVYYYTBXSOHDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-8(2)6(9)4-5(12-8)7(10)11-3/h4H,1-3H3.
What are the key properties of methyl 5,5-dimethyl-4-oxofuran-2-carboxylate?
methyl 5,5-dimethyl-4-oxofuran-2-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 5,5-dimethyl-4-oxofuran-2-carboxylate is sourced from PubChem (CID 54530193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).