ditert-butyl dodecanediperoxoate

C20H38O6 — CID 56843822

IUPACditert-butyl dodecanediperoxoate
SMILESCC(C)(C)OOC(=O)CCCCCCCCCCC(=O)OOC(C)(C)C
InChIInChI=1S/C20H38O6/c1-19(2,3)25-23-17(21)15-13-11-9-7-8-10-12-14-16-18(22)24-26-20(4,5)6/h7-16H2,1-6H3
InChIKeyQDBJHJSINHUTIM-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.43
Rot. Bonds13

About ditert-butyl dodecanediperoxoate

ditert-butyl dodecanediperoxoate (PubChem CID 56843822) has the molecular formula C20H38O6 and a molecular weight of 374.52 g/mol. Its IUPAC name is ditert-butyl dodecanediperoxoate.

Molecular Properties

Compound Nameditert-butyl dodecanediperoxoate
PubChem CID56843822
Molecular FormulaC20H38O6
Molecular Weight374.52 g/mol
Exact Mass374.27
IUPAC Nameditert-butyl dodecanediperoxoate
SMILESCC(C)(C)OOC(=O)CCCCCCCCCCC(=O)OOC(C)(C)C
InChIInChI=1S/C20H38O6/c1-19(2,3)25-23-17(21)15-13-11-9-7-8-10-12-14-16-18(22)24-26-20(4,5)6/h7-16H2,1-6H3
InChIKeyQDBJHJSINHUTIM-UHFFFAOYSA-N
XLogP5.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
ditert-butyl 2-methylheptanediperoxoate
CID 101280560
tert-butyl 3-(3-tert-butylperoxy-3-oxopropoxy)propaneperoxoate
CID 71357143
CID 102504772
CID 102504772
CID 172713321
CID 172713321
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
2-methylhexan-2-yl nonaneperoxoate
CID 101276253
tert-butyl 3-carbonochloridoyloxypropaneperoxoate
CID 20559661
(2-methylpropan-2-yl)oxy 7,7-dimethyloctaneperoxoate;(2-methylpropan-2-yl)oxy 2,2-dimethylpropaneperoxoate
CID 87844016
tert-butyl 2-methoxyethaneperoxoate
CID 22323612
tert-butyl dodecanoate;hydrate
CID 159574999

Frequently Asked Questions

What is the IUPAC name of ditert-butyl dodecanediperoxoate?
The IUPAC name of ditert-butyl dodecanediperoxoate (CID 56843822) is ditert-butyl dodecanediperoxoate.
What is the SMILES notation for ditert-butyl dodecanediperoxoate?
The canonical SMILES for ditert-butyl dodecanediperoxoate is CC(C)(C)OOC(=O)CCCCCCCCCCC(=O)OOC(C)(C)C.
What is the InChIKey of ditert-butyl dodecanediperoxoate?
The InChIKey is QDBJHJSINHUTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6/c1-19(2,3)25-23-17(21)15-13-11-9-7-8-10-12-14-16-18(22)24-26-20(4,5)6/h7-16H2,1-6H3.
What are the key properties of ditert-butyl dodecanediperoxoate?
ditert-butyl dodecanediperoxoate has a molecular weight of 374.52 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl dodecanediperoxoate is sourced from PubChem (CID 56843822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).