tert-butyl 3,5,5-tris(methylperoxy)hexanoate

C13H26O8 — CID 21119244

IUPACtert-butyl 3,5,5-tris(methylperoxy)hexanoate
SMILESCOOC(CC(=O)OC(C)(C)C)CC(C)(OOC)OOC
InChIInChI=1S/C13H26O8/c1-12(2,3)18-11(14)8-10(19-15-5)9-13(4,20-16-6)21-17-7/h10H,8-9H2,1-7H3
InChIKeyLJUOLPRHZQMEIB-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.93
Rot. Bonds10

About tert-butyl 3,5,5-tris(methylperoxy)hexanoate

tert-butyl 3,5,5-tris(methylperoxy)hexanoate (PubChem CID 21119244) has the molecular formula C13H26O8 and a molecular weight of 310.34 g/mol. Its IUPAC name is tert-butyl 3,5,5-tris(methylperoxy)hexanoate.

Molecular Properties

Compound Nametert-butyl 3,5,5-tris(methylperoxy)hexanoate
PubChem CID21119244
Molecular FormulaC13H26O8
Molecular Weight310.34 g/mol
Exact Mass310.16
IUPAC Nametert-butyl 3,5,5-tris(methylperoxy)hexanoate
SMILESCOOC(CC(=O)OC(C)(C)C)CC(C)(OOC)OOC
InChIInChI=1S/C13H26O8/c1-12(2,3)18-11(14)8-10(19-15-5)9-13(4,20-16-6)21-17-7/h10H,8-9H2,1-7H3
InChIKeyLJUOLPRHZQMEIB-UHFFFAOYSA-N
XLogP1.93
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 tert-butyl 3,5,5-tris(methylperoxy)hexanoate?
The IUPAC name of tert-butyl 3,5,5-tris(methylperoxy)hexanoate (CID 21119244) is tert-butyl 3,5,5-tris(methylperoxy)hexanoate.
What is the SMILES notation for tert-butyl 3,5,5-tris(methylperoxy)hexanoate?
The canonical SMILES for tert-butyl 3,5,5-tris(methylperoxy)hexanoate is COOC(CC(=O)OC(C)(C)C)CC(C)(OOC)OOC.
What is the InChIKey of tert-butyl 3,5,5-tris(methylperoxy)hexanoate?
The InChIKey is LJUOLPRHZQMEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O8/c1-12(2,3)18-11(14)8-10(19-15-5)9-13(4,20-16-6)21-17-7/h10H,8-9H2,1-7H3.
What are the key properties of tert-butyl 3,5,5-tris(methylperoxy)hexanoate?
tert-butyl 3,5,5-tris(methylperoxy)hexanoate has a molecular weight of 310.34 g/mol, XLogP of 1.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5,5-tris(methylperoxy)hexanoate is sourced from PubChem (CID 21119244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).