diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate

C15H22O4 — CID 11780453

IUPACdiethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C
InChIInChI=1S/C15H22O4/c1-5-11-9-15(10-12(11)6-2,13(16)18-7-3)14(17)19-8-4/h5-6,11H,1,7-10H2,2-4H3/b12-6+
InChIKeyZMVQGPROYZJSHA-WUXMJOGZSA-N
MW266.34 g/mol
LogP2.64
Rot. Bonds5

About diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate

diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate (PubChem CID 11780453) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate
PubChem CID11780453
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namediethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C
InChIInChI=1S/C15H22O4/c1-5-11-9-15(10-12(11)6-2,13(16)18-7-3)14(17)19-8-4/h5-6,11H,1,7-10H2,2-4H3/b12-6+
InChIKeyZMVQGPROYZJSHA-WUXMJOGZSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.64
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 (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate (CID 11780453) is diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)C/C1=C\C.
What is the InChIKey of diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate?
The InChIKey is ZMVQGPROYZJSHA-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-11-9-15(10-12(11)6-2,13(16)18-7-3)14(17)19-8-4/h5-6,11H,1,7-10H2,2-4H3/b12-6+.
What are the key properties of diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate?
diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4E)-3-ethenyl-4-ethylidenecyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 11780453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).