diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate

C13H18O4 — CID 15827924

IUPACdiethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate
SMILESC=CC1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C13H18O4/c1-4-10-7-8-13(9-10,11(14)16-5-2)12(15)17-6-3/h4,7H,1,5-6,8-9H2,2-3H3
InChIKeyBQUXXIGIZGQOSH-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.01
Rot. Bonds5

About diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate

diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 15827924) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID15827924
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namediethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate
SMILESC=CC1=CCC(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C13H18O4/c1-4-10-7-8-13(9-10,11(14)16-5-2)12(15)17-6-3/h4,7H,1,5-6,8-9H2,2-3H3
InChIKeyBQUXXIGIZGQOSH-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate (CID 15827924) is diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate is C=CC1=CCC(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is BQUXXIGIZGQOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-10-7-8-13(9-10,11(14)16-5-2)12(15)17-6-3/h4,7H,1,5-6,8-9H2,2-3H3.
What are the key properties of diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 238.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-ethenylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 15827924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).