2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate

C14H26O6 — CID 11011719

IUPAC2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OC(C)CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C14H26O6/c1-8-17-11(15)12(16)18-10(2)9-14(6,7)20-19-13(3,4)5/h10H,8-9H2,1-7H3
InChIKeyVTXKJUWZFRDZMS-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.40
Rot. Bonds6

About 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate

2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate (PubChem CID 11011719) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate
PubChem CID11011719
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OC(C)CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C14H26O6/c1-8-17-11(15)12(16)18-10(2)9-14(6,7)20-19-13(3,4)5/h10H,8-9H2,1-7H3
InChIKeyVTXKJUWZFRDZMS-UHFFFAOYSA-N
XLogP2.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate?
The IUPAC name of 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate (CID 11011719) is 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate?
The canonical SMILES for 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate is CCOC(=O)C(=O)OC(C)CC(C)(C)OOC(C)(C)C.
What is the InChIKey of 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate?
The InChIKey is VTXKJUWZFRDZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-8-17-11(15)12(16)18-10(2)9-14(6,7)20-19-13(3,4)5/h10H,8-9H2,1-7H3.
What are the key properties of 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate?
2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate has a molecular weight of 290.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(4-tert-butylperoxy-4-methylpentan-2-yl) 1-O-ethyl oxalate is sourced from PubChem (CID 11011719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).