tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate

C13H20O3 — CID 162705368

IUPACtert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate
SMILESCC1=CC(C)(C)C(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H20O3/c1-8-7-13(5,6)9(10(8)14)11(15)16-12(2,3)4/h7,9H,1-6H3
InChIKeyQXQIRPUROFYKIU-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate

tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate (PubChem CID 162705368) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate
PubChem CID162705368
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate
SMILESCC1=CC(C)(C)C(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C13H20O3/c1-8-7-13(5,6)9(10(8)14)11(15)16-12(2,3)4/h7,9H,1-6H3
InChIKeyQXQIRPUROFYKIU-UHFFFAOYSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate?
The IUPAC name of tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate (CID 162705368) is tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate is CC1=CC(C)(C)C(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate?
The InChIKey is QXQIRPUROFYKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8-7-13(5,6)9(10(8)14)11(15)16-12(2,3)4/h7,9H,1-6H3.
What are the key properties of tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate?
tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,4-trimethyl-5-oxocyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 162705368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).