2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane

C22H46O4 — CID 139905465

IUPAC2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane
SMILESCC(C)(C)OOC(C)(C)C(C)(C)CCC(C)(C)C(C)(C)OOC(C)(C)C
InChIInChI=1S/C22H46O4/c1-17(2,3)23-25-21(11,12)19(7,8)15-16-20(9,10)22(13,14)26-24-18(4,5)6/h15-16H2,1-14H3
InChIKeyYDAMNXHYQVOYHX-UHFFFAOYSA-N
MW374.61 g/mol
LogP6.87
Rot. Bonds9

About 2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane

2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane (PubChem CID 139905465) has the molecular formula C22H46O4 and a molecular weight of 374.61 g/mol. Its IUPAC name is 2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane.

Molecular Properties

Compound Name2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane
PubChem CID139905465
Molecular FormulaC22H46O4
Molecular Weight374.61 g/mol
Exact Mass374.34
IUPAC Name2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane
SMILESCC(C)(C)OOC(C)(C)C(C)(C)CCC(C)(C)C(C)(C)OOC(C)(C)C
InChIInChI=1S/C22H46O4/c1-17(2,3)23-25-21(11,12)19(7,8)15-16-20(9,10)22(13,14)26-24-18(4,5)6/h15-16H2,1-14H3
InChIKeyYDAMNXHYQVOYHX-UHFFFAOYSA-N
XLogP6.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-tert-butylperoxy-2-methylpropane;hydron
CID 174785331
sodium;2-tert-butylperoxy-2-methylpropane;hydride
CID 175059637
2,7-bis(tert-butylperoxy)-2,7-dimethyloctane
CID 19866769
2-(2-tert-butylperoxypropan-2-ylperoxy)-2-methylpropane;propane
CID 160538255
2-tert-butylperoxy-2,5-dimethyl-5-methylperoxyhexane
CID 58986388
3,3-bis(tert-butylperoxy)pentane
CID 20542110
2-tert-butylperoxy-2-methylpropan-1-ol
CID 14069529
[2,2,2-Tris(tert-butylperoxy)ethyl]germane
CID 78065470
CID 91550490
CID 91550490
2-tert-butylperoxy-2-methylheptane
CID 21475586
4,4-bis(tert-butylperoxy)octane
CID 139956822
2,5-bis(tert-butylperoxy)-2,5-dimethyltetradecane
CID 175733054

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane?
The IUPAC name of 2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane (CID 139905465) is 2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane.
What is the SMILES notation for 2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane?
The canonical SMILES for 2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane is CC(C)(C)OOC(C)(C)C(C)(C)CCC(C)(C)C(C)(C)OOC(C)(C)C.
What is the InChIKey of 2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane?
The InChIKey is YDAMNXHYQVOYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O4/c1-17(2,3)23-25-21(11,12)19(7,8)15-16-20(9,10)22(13,14)26-24-18(4,5)6/h15-16H2,1-14H3.
What are the key properties of 2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane?
2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane has a molecular weight of 374.61 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(tert-butylperoxy)-2,3,3,6,6,7-hexamethyloctane is sourced from PubChem (CID 139905465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).