6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne

C24H46O4 — CID 161293779

IUPAC6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne
SMILESCC(C)(C)OOC(C)(C)C#CC(C)(OOC(C)(C)C)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H46O4/c1-19(2,3)18(20(4,5)6)24(15,28-26-22(10,11)12)17-16-23(13,14)27-25-21(7,8)9/h18H,1-15H3
InChIKeyVGRYDMKDULFILI-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.73
Rot. Bonds5

About 6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne

6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne (PubChem CID 161293779) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne.

Molecular Properties

Compound Name6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne
PubChem CID161293779
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne
SMILESCC(C)(C)OOC(C)(C)C#CC(C)(OOC(C)(C)C)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H46O4/c1-19(2,3)18(20(4,5)6)24(15,28-26-22(10,11)12)17-16-23(13,14)27-25-21(7,8)9/h18H,1-15H3
InChIKeyVGRYDMKDULFILI-UHFFFAOYSA-N
XLogP6.73
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne?
The IUPAC name of 6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne (CID 161293779) is 6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne.
What is the SMILES notation for 6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne?
The canonical SMILES for 6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne is CC(C)(C)OOC(C)(C)C#CC(C)(OOC(C)(C)C)C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne?
The InChIKey is VGRYDMKDULFILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-19(2,3)18(20(4,5)6)24(15,28-26-22(10,11)12)17-16-23(13,14)27-25-21(7,8)9/h18H,1-15H3.
What are the key properties of 6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne?
6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne has a molecular weight of 398.63 g/mol, XLogP of 6.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,5-bis(tert-butylperoxy)-2,5,7,7-tetramethyloct-3-yne is sourced from PubChem (CID 161293779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).