diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate

C13H18O4 — CID 14272250

IUPACdiethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C2CCC21
InChIInChI=1S/C13H18O4/c1-3-16-11(14)13(12(15)17-4-2)8-7-9-5-6-10(9)13/h7,10H,3-6,8H2,1-2H3
InChIKeyHTFLLANKQAESHC-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.84
Rot. Bonds4

About diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate

diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate (PubChem CID 14272250) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate
PubChem CID14272250
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C2CCC21
InChIInChI=1S/C13H18O4/c1-3-16-11(14)13(12(15)17-4-2)8-7-9-5-6-10(9)13/h7,10H,3-6,8H2,1-2H3
InChIKeyHTFLLANKQAESHC-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate?
The IUPAC name of diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate (CID 14272250) is diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate.
What is the SMILES notation for diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate?
The canonical SMILES for diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C2CCC21.
What is the InChIKey of diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate?
The InChIKey is HTFLLANKQAESHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-11(14)13(12(15)17-4-2)8-7-9-5-6-10(9)13/h7,10H,3-6,8H2,1-2H3.
What are the key properties of diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate?
diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl bicyclo[3.2.0]hept-4-ene-2,2-dicarboxylate is sourced from PubChem (CID 14272250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).