2,2-bis(tert-butylperoxy)butane;dodecane

C24H52O4 — CID 88920459

IUPAC2,2-bis(tert-butylperoxy)butane;dodecane
SMILESCCC(C)(OOC(C)(C)C)OOC(C)(C)C.CCCCCCCCCCCC
InChIInChI=1S/C12H26O4.C12H26/c1-9-12(8,15-13-10(2,3)4)16-14-11(5,6)7;1-3-5-7-9-11-12-10-8-6-4-2/h9H2,1-8H3;3-12H2,1-2H3
InChIKeyPTCJRGLYACVAIK-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.53
Rot. Bonds14

About 2,2-bis(tert-butylperoxy)butane;dodecane

2,2-bis(tert-butylperoxy)butane;dodecane (PubChem CID 88920459) has the molecular formula C24H52O4 and a molecular weight of 404.68 g/mol. Its IUPAC name is 2,2-bis(tert-butylperoxy)butane;dodecane.

Molecular Properties

Compound Name2,2-bis(tert-butylperoxy)butane;dodecane
PubChem CID88920459
Molecular FormulaC24H52O4
Molecular Weight404.68 g/mol
Exact Mass404.39
IUPAC Name2,2-bis(tert-butylperoxy)butane;dodecane
SMILESCCC(C)(OOC(C)(C)C)OOC(C)(C)C.CCCCCCCCCCCC
InChIInChI=1S/C12H26O4.C12H26/c1-9-12(8,15-13-10(2,3)4)16-14-11(5,6)7;1-3-5-7-9-11-12-10-8-6-4-2/h9H2,1-8H3;3-12H2,1-2H3
InChIKeyPTCJRGLYACVAIK-UHFFFAOYSA-N
XLogP8.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(tert-butylperoxy)butane;dodecane?
The IUPAC name of 2,2-bis(tert-butylperoxy)butane;dodecane (CID 88920459) is 2,2-bis(tert-butylperoxy)butane;dodecane.
What is the SMILES notation for 2,2-bis(tert-butylperoxy)butane;dodecane?
The canonical SMILES for 2,2-bis(tert-butylperoxy)butane;dodecane is CCC(C)(OOC(C)(C)C)OOC(C)(C)C.CCCCCCCCCCCC.
What is the InChIKey of 2,2-bis(tert-butylperoxy)butane;dodecane?
The InChIKey is PTCJRGLYACVAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4.C12H26/c1-9-12(8,15-13-10(2,3)4)16-14-11(5,6)7;1-3-5-7-9-11-12-10-8-6-4-2/h9H2,1-8H3;3-12H2,1-2H3.
What are the key properties of 2,2-bis(tert-butylperoxy)butane;dodecane?
2,2-bis(tert-butylperoxy)butane;dodecane has a molecular weight of 404.68 g/mol, XLogP of 8.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(tert-butylperoxy)butane;dodecane is sourced from PubChem (CID 88920459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).