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

C13H18O5 — CID 58713641

IUPACtert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate
SMILESCCOC1=CC(=O)C(C(=O)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H18O5/c1-5-17-8-6-9(10(14)7-8)11(15)12(16)18-13(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyAFCHHJOZMYNWKW-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.41
Rot. Bonds4

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

tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate (PubChem CID 58713641) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate
PubChem CID58713641
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nametert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate
SMILESCCOC1=CC(=O)C(C(=O)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H18O5/c1-5-17-8-6-9(10(14)7-8)11(15)12(16)18-13(2,3)4/h7,9H,5-6H2,1-4H3
InChIKeyAFCHHJOZMYNWKW-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.41
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?
The IUPAC name of tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate (CID 58713641) is tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate is 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?
The InChIKey is AFCHHJOZMYNWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-17-8-6-9(10(14)7-8)11(15)12(16)18-13(2,3)4/h7,9H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate?
tert-butyl 2-(4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetate has a molecular weight of 254.28 g/mol, XLogP of 1.41, 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 is sourced from PubChem (CID 58713641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).