bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate

C32H46O6 — CID 10578045

IUPACbis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
SMILESCc1cc(C(C)(C)C)c(OOC(=O)C(=O)OOc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C32H46O6/c1-19-15-21(29(3,4)5)25(22(16-19)30(6,7)8)35-37-27(33)28(34)38-36-26-23(31(9,10)11)17-20(2)18-24(26)32(12,13)14/h15-18H,1-14H3
InChIKeyDXCRDLHHWSXSSJ-UHFFFAOYSA-N
MW526.71 g/mol
LogP7.87
Rot. Bonds4

About bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate

bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate (PubChem CID 10578045) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate.

Molecular Properties

Compound Namebis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
PubChem CID10578045
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Namebis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate
SMILESCc1cc(C(C)(C)C)c(OOC(=O)C(=O)OOc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C32H46O6/c1-19-15-21(29(3,4)5)25(22(16-19)30(6,7)8)35-37-27(33)28(34)38-36-26-23(31(9,10)11)17-20(2)18-24(26)32(12,13)14/h15-18H,1-14H3
InChIKeyDXCRDLHHWSXSSJ-UHFFFAOYSA-N
XLogP7.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 57.87
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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Related Compounds

(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
(2,6-ditert-butyl-4-methylphenyl) 2,2,2-trifluoroacetate
CID 91693698
(2,6-ditert-butyl-4-methylphenyl) 2-bromopropanoate
CID 135079805
(2,6-ditert-butyl-4-methylphenyl) cyclopentanecarboxylate
CID 15190815
1,3-ditert-butyl-2-dimethylphosphoryloxy-5-methylbenzene
CID 20731092
[2-tert-butyl-6-(3-tert-butyl-2-cyanato-5-methylbenzoyl)-4-methylphenyl] cyanate
CID 91338863
(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate
CID 11809687
1-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-hydroxyethanone
CID 82291654
2-bromo-1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 82490218
ethyl 3-tert-butyl-2-ethoxy-5-methylbenzoate
CID 82551645
methyl (Z)-4-(3-tert-butyl-2-methoxy-5-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551650
2,6-ditert-butyl-4-methylphenol;methyl 2-methylprop-2-enoate
CID 159476721

Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate?
The IUPAC name of bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate (CID 10578045) is bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate.
What is the SMILES notation for bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate?
The canonical SMILES for bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate is Cc1cc(C(C)(C)C)c(OOC(=O)C(=O)OOc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate?
The InChIKey is DXCRDLHHWSXSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O6/c1-19-15-21(29(3,4)5)25(22(16-19)30(6,7)8)35-37-27(33)28(34)38-36-26-23(31(9,10)11)17-20(2)18-24(26)32(12,13)14/h15-18H,1-14H3.
What are the key properties of bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate?
bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate has a molecular weight of 526.71 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butyl-4-methylphenyl) ethanediperoxoate is sourced from PubChem (CID 10578045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).