2-O-tert-butyl 1-O-ethyl oxalate

C8H14O4 — CID 14648212

IUPAC2-O-tert-butyl 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14O4/c1-5-11-6(9)7(10)12-8(2,3)4/h5H2,1-4H3
InChIKeyZFGBGKKWENABEC-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.89
Rot. Bonds1

About 2-O-tert-butyl 1-O-ethyl oxalate

2-O-tert-butyl 1-O-ethyl oxalate (PubChem CID 14648212) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl oxalate
PubChem CID14648212
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-O-tert-butyl 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14O4/c1-5-11-6(9)7(10)12-8(2,3)4/h5H2,1-4H3
InChIKeyZFGBGKKWENABEC-UHFFFAOYSA-N
XLogP0.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl oxalate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl oxalate (CID 14648212) is 2-O-tert-butyl 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl oxalate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl oxalate is CCOC(=O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl oxalate?
The InChIKey is ZFGBGKKWENABEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5-11-6(9)7(10)12-8(2,3)4/h5H2,1-4H3.
What are the key properties of 2-O-tert-butyl 1-O-ethyl oxalate?
2-O-tert-butyl 1-O-ethyl oxalate has a molecular weight of 174.20 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-ethyl oxalate is sourced from PubChem (CID 14648212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).