2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane

C20H42O4 — CID 139956837

IUPAC2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane
SMILESCCCC(CC)(OOC(C)(C)C(C)(C)C)OOC(C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4/c1-13-15-20(14-2,23-21-18(9,10)16(3,4)5)24-22-19(11,12)17(6,7)8/h13-15H2,1-12H3
InChIKeyXLDBTIPNVABVNT-UHFFFAOYSA-N
MW346.55 g/mol
LogP6.44
Rot. Bonds9

About 2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane

2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane (PubChem CID 139956837) has the molecular formula C20H42O4 and a molecular weight of 346.55 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane
PubChem CID139956837
Molecular FormulaC20H42O4
Molecular Weight346.55 g/mol
Exact Mass346.31
IUPAC Name2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane
SMILESCCCC(CC)(OOC(C)(C)C(C)(C)C)OOC(C)(C)C(C)(C)C
InChIInChI=1S/C20H42O4/c1-13-15-20(14-2,23-21-18(9,10)16(3,4)5)24-22-19(11,12)17(6,7)8/h13-15H2,1-12H3
InChIKeyXLDBTIPNVABVNT-UHFFFAOYSA-N
XLogP6.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.55
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4,4-bis(2,3,3-trimethylbutan-2-ylperoxy)octane
CID 139956857
3,3-bis(tert-butylperoxy)pentane
CID 20542110
4,4-bis(tert-butylperoxy)octane
CID 139956822
3,3-dimethylhexane
CID 11233
ethane;3-ethyl-2,2,3-trimethylhexane;methane
CID 143664746
3,3-bis(2,4,4-trimethylpentan-2-ylperoxy)octane
CID 139956870
2-methyl-2-(2-methylpentan-2-ylperoxy)pentane
CID 10910592
CID 123373948
CID 123373948
4,4-bis(2,3-dimethylbutan-2-ylperoxy)nonane
CID 139956808
3-ethyl-2,2-dimethyl-3-propan-2-ylhexane
CID 57491483
4,4-bis(tert-butylperoxy)-2,2-dimethylhexane
CID 160538235
2,2-dimethylbutoxyalumane
CID 174485642

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane?
The IUPAC name of 2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane (CID 139956837) is 2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane.
What is the SMILES notation for 2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane?
The canonical SMILES for 2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane is CCCC(CC)(OOC(C)(C)C(C)(C)C)OOC(C)(C)C(C)(C)C.
What is the InChIKey of 2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane?
The InChIKey is XLDBTIPNVABVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4/c1-13-15-20(14-2,23-21-18(9,10)16(3,4)5)24-22-19(11,12)17(6,7)8/h13-15H2,1-12H3.
What are the key properties of 2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane?
2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane has a molecular weight of 346.55 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[3-(2,3,3-trimethylbutan-2-ylperoxy)hexan-3-ylperoxy]butane is sourced from PubChem (CID 139956837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).