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

C13H18O5 — CID 69054988

IUPAC2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid
SMILESCCOC1=CC(=O)C(C(=O)C(=O)O)(C(C)(C)C)C1
InChIInChI=1S/C13H18O5/c1-5-18-8-6-9(14)13(7-8,12(2,3)4)10(15)11(16)17/h6H,5,7H2,1-4H3,(H,16,17)
InChIKeyVLUCSXXFXFYQEY-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.57
Rot. Bonds4

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

2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid (PubChem CID 69054988) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid
PubChem CID69054988
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid
SMILESCCOC1=CC(=O)C(C(=O)C(=O)O)(C(C)(C)C)C1
InChIInChI=1S/C13H18O5/c1-5-18-8-6-9(14)13(7-8,12(2,3)4)10(15)11(16)17/h6H,5,7H2,1-4H3,(H,16,17)
InChIKeyVLUCSXXFXFYQEY-UHFFFAOYSA-N
XLogP1.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid (CID 69054988) is 2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid is CCOC1=CC(=O)C(C(=O)C(=O)O)(C(C)(C)C)C1.
What is the InChIKey of 2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid?
The InChIKey is VLUCSXXFXFYQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-18-8-6-9(14)13(7-8,12(2,3)4)10(15)11(16)17/h6H,5,7H2,1-4H3,(H,16,17).
What are the key properties of 2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid?
2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid has a molecular weight of 254.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-4-ethoxy-2-oxocyclopent-3-en-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 69054988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).