dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate

C11H12O6 — CID 134863154

IUPACdimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate
SMILESCOC(=O)c1oc(C)c(CC=O)c1C(=O)OC
InChIInChI=1S/C11H12O6/c1-6-7(4-5-12)8(10(13)15-2)9(17-6)11(14)16-3/h5H,4H2,1-3H3
InChIKeyMJIDEMCHGAWSLM-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.90
Rot. Bonds4

About dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate

dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate (PubChem CID 134863154) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate
PubChem CID134863154
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namedimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate
SMILESCOC(=O)c1oc(C)c(CC=O)c1C(=O)OC
InChIInChI=1S/C11H12O6/c1-6-7(4-5-12)8(10(13)15-2)9(17-6)11(14)16-3/h5H,4H2,1-3H3
InChIKeyMJIDEMCHGAWSLM-UHFFFAOYSA-N
XLogP0.90
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate (CID 134863154) is dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate is COC(=O)c1oc(C)c(CC=O)c1C(=O)OC.
What is the InChIKey of dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate?
The InChIKey is MJIDEMCHGAWSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-6-7(4-5-12)8(10(13)15-2)9(17-6)11(14)16-3/h5H,4H2,1-3H3.
What are the key properties of dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate?
dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate has a molecular weight of 240.21 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-4-(2-oxoethyl)furan-2,3-dicarboxylate is sourced from PubChem (CID 134863154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).