diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate

C15H24O4 — CID 10539847

IUPACdiethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C(C)(C)C)C1
InChIInChI=1S/C15H24O4/c1-6-18-12(16)15(13(17)19-7-2)9-8-11(10-15)14(3,4)5/h8H,6-7,9-10H2,1-5H3
InChIKeyRIWCVIQHMHNTRG-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.87
Rot. Bonds4

About diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate

diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate (PubChem CID 10539847) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
PubChem CID10539847
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=C(C(C)(C)C)C1
InChIInChI=1S/C15H24O4/c1-6-18-12(16)15(13(17)19-7-2)9-8-11(10-15)14(3,4)5/h8H,6-7,9-10H2,1-5H3
InChIKeyRIWCVIQHMHNTRG-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.87
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 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate (CID 10539847) is diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=C(C(C)(C)C)C1.
What is the InChIKey of diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is RIWCVIQHMHNTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-18-12(16)15(13(17)19-7-2)9-8-11(10-15)14(3,4)5/h8H,6-7,9-10H2,1-5H3.
What are the key properties of diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate?
diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-tert-butylcyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10539847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).