tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane

C15H24O5 — CID 143311065

IUPACtert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane
SMILESCC.CCOC1=CC(=O)C(C(=O)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H18O5.C2H6/c1-5-17-8-6-9(10(14)7-8)11(15)12(16)18-13(2,3)4;1-2/h7,9H,5-6H2,1-4H3;1-2H3
InChIKeyAYIPCZIQXQNZKH-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.43
Rot. Bonds4

About tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane

tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane (PubChem CID 143311065) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane
PubChem CID143311065
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nametert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane
SMILESCC.CCOC1=CC(=O)C(C(=O)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H18O5.C2H6/c1-5-17-8-6-9(10(14)7-8)11(15)12(16)18-13(2,3)4;1-2/h7,9H,5-6H2,1-4H3;1-2H3
InChIKeyAYIPCZIQXQNZKH-UHFFFAOYSA-N
XLogP2.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane?
The IUPAC name of tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane (CID 143311065) is tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane.
What is the SMILES notation for tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane?
The canonical SMILES for tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane is CC.CCOC1=CC(=O)C(C(=O)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane?
The InChIKey is AYIPCZIQXQNZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5.C2H6/c1-5-17-8-6-9(10(14)7-8)11(15)12(16)18-13(2,3)4;1-2/h7,9H,5-6H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane?
tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane has a molecular weight of 284.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate;ethane is sourced from PubChem (CID 143311065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).