ditert-butyl 2-ethyl-5-methylhexanediperoxoate

C17H32O6 — CID 101280577

IUPACditert-butyl 2-ethyl-5-methylhexanediperoxoate
SMILESCCC(CCC(C)C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C
InChIInChI=1S/C17H32O6/c1-9-13(15(19)21-23-17(6,7)8)11-10-12(2)14(18)20-22-16(3,4)5/h12-13H,9-11H2,1-8H3
InChIKeyANKLHLCVIOAWDU-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.98
Rot. Bonds8

About ditert-butyl 2-ethyl-5-methylhexanediperoxoate

ditert-butyl 2-ethyl-5-methylhexanediperoxoate (PubChem CID 101280577) has the molecular formula C17H32O6 and a molecular weight of 332.44 g/mol. Its IUPAC name is ditert-butyl 2-ethyl-5-methylhexanediperoxoate.

Molecular Properties

Compound Nameditert-butyl 2-ethyl-5-methylhexanediperoxoate
PubChem CID101280577
Molecular FormulaC17H32O6
Molecular Weight332.44 g/mol
Exact Mass332.22
IUPAC Nameditert-butyl 2-ethyl-5-methylhexanediperoxoate
SMILESCCC(CCC(C)C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C
InChIInChI=1S/C17H32O6/c1-9-13(15(19)21-23-17(6,7)8)11-10-12(2)14(18)20-22-16(3,4)5/h12-13H,9-11H2,1-8H3
InChIKeyANKLHLCVIOAWDU-UHFFFAOYSA-N
XLogP3.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-methylheptanediperoxoate
CID 101280560
tert-butylperoxy 2-ethylbutaneperoxoate
CID 175334318
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate
CID 175443890
ditert-butyl 2-methylpropanediperoxoate
CID 101280540
tert-butyl 2-methylpropaneperoxoate
CID 160633746
(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 139926955
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882
[2,5-dimethyl-5-(2-methylbutanoylperoxy)hexan-2-yl] 2-methylbutaneperoxoate
CID 90779876
ditert-butyl 2-methyl-5-propylhexanedioate
CID 175603524
5-tert-butylperoxy-2-ethylhexanoic acid
CID 87392667
[2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate
CID 11143682
tert-butyl ethaneperoxoate;2-ethylhexanoic acid
CID 175726450

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-ethyl-5-methylhexanediperoxoate?
The IUPAC name of ditert-butyl 2-ethyl-5-methylhexanediperoxoate (CID 101280577) is ditert-butyl 2-ethyl-5-methylhexanediperoxoate.
What is the SMILES notation for ditert-butyl 2-ethyl-5-methylhexanediperoxoate?
The canonical SMILES for ditert-butyl 2-ethyl-5-methylhexanediperoxoate is CCC(CCC(C)C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C.
What is the InChIKey of ditert-butyl 2-ethyl-5-methylhexanediperoxoate?
The InChIKey is ANKLHLCVIOAWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6/c1-9-13(15(19)21-23-17(6,7)8)11-10-12(2)14(18)20-22-16(3,4)5/h12-13H,9-11H2,1-8H3.
What are the key properties of ditert-butyl 2-ethyl-5-methylhexanediperoxoate?
ditert-butyl 2-ethyl-5-methylhexanediperoxoate has a molecular weight of 332.44 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-ethyl-5-methylhexanediperoxoate is sourced from PubChem (CID 101280577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).