dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C11H12O5 — CID 69168247

IUPACdimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2OC1C=C2C
InChIInChI=1S/C11H12O5/c1-5-4-6-7(10(12)14-2)8(9(5)16-6)11(13)15-3/h4,6,9H,1-3H3
InChIKeyRDEGQGKIUPTEMY-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.36
Rot. Bonds2

About dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 69168247) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID69168247
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namedimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2OC1C=C2C
InChIInChI=1S/C11H12O5/c1-5-4-6-7(10(12)14-2)8(9(5)16-6)11(13)15-3/h4,6,9H,1-3H3
InChIKeyRDEGQGKIUPTEMY-UHFFFAOYSA-N
XLogP0.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 69168247) is dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2OC1C=C2C.
What is the InChIKey of dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is RDEGQGKIUPTEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-5-4-6-7(10(12)14-2)8(9(5)16-6)11(13)15-3/h4,6,9H,1-3H3.
What are the key properties of dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 224.21 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 69168247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).