tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate

C11H16O5 — CID 122470151

IUPACtert-butyl 2-acetyl-5-oxooxolane-2-carboxylate
SMILESCC(=O)C1(C(=O)OC(C)(C)C)CCC(=O)O1
InChIInChI=1S/C11H16O5/c1-7(12)11(6-5-8(13)15-11)9(14)16-10(2,3)4/h5-6H2,1-4H3
InChIKeyXFDQUEJDXUARHT-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.99
Rot. Bonds2

About tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate

tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate (PubChem CID 122470151) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-5-oxooxolane-2-carboxylate
PubChem CID122470151
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nametert-butyl 2-acetyl-5-oxooxolane-2-carboxylate
SMILESCC(=O)C1(C(=O)OC(C)(C)C)CCC(=O)O1
InChIInChI=1S/C11H16O5/c1-7(12)11(6-5-8(13)15-11)9(14)16-10(2,3)4/h5-6H2,1-4H3
InChIKeyXFDQUEJDXUARHT-UHFFFAOYSA-N
XLogP0.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-acetyl-5-oxooxolane-2-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate (CID 122470151) is tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate is CC(=O)C1(C(=O)OC(C)(C)C)CCC(=O)O1.
What is the InChIKey of tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate?
The InChIKey is XFDQUEJDXUARHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(12)11(6-5-8(13)15-11)9(14)16-10(2,3)4/h5-6H2,1-4H3.
What are the key properties of tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate?
tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate has a molecular weight of 228.24 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 122470151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).