dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C12H14O5 — CID 14493680

IUPACdimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCC12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C12H14O5/c1-4-12-6-5-7(17-12)8(10(13)15-2)9(12)11(14)16-3/h5-7H,4H2,1-3H3
InChIKeyBNPYNXIODSJQQM-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.75
Rot. Bonds3

About dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 14493680) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID14493680
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCC12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C12H14O5/c1-4-12-6-5-7(17-12)8(10(13)15-2)9(12)11(14)16-3/h5-7H,4H2,1-3H3
InChIKeyBNPYNXIODSJQQM-UHFFFAOYSA-N
XLogP0.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.75
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 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 14493680) is dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCC12C=CC(O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is BNPYNXIODSJQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-4-12-6-5-7(17-12)8(10(13)15-2)9(12)11(14)16-3/h5-7H,4H2,1-3H3.
What are the key properties of dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-ethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 14493680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).