diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C13H16O4 — CID 15439932

IUPACdiethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2C=CC1C2
InChIInChI=1S/C13H16O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyVDGBMYHTHINHBJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.62
Rot. Bonds4

About diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 15439932) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID15439932
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namediethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2C=CC1C2
InChIInChI=1S/C13H16O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyVDGBMYHTHINHBJ-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 15439932) is diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2C=CC1C2.
What is the InChIKey of diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is VDGBMYHTHINHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 15439932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).