5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne

C22H42O4 — CID 18938676

IUPAC5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne
SMILESCCCCC(C)(C#CC(C)(CCCC)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C22H42O4/c1-11-13-15-21(9,25-23-19(3,4)5)17-18-22(10,16-14-12-2)26-24-20(6,7)8/h11-16H2,1-10H3
InChIKeyUUZMLFLRKPHCNR-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.38
Rot. Bonds10

About 5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne

5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne (PubChem CID 18938676) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne.

Molecular Properties

Compound Name5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne
PubChem CID18938676
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne
SMILESCCCCC(C)(C#CC(C)(CCCC)OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C22H42O4/c1-11-13-15-21(9,25-23-19(3,4)5)17-18-22(10,16-14-12-2)26-24-20(6,7)8/h11-16H2,1-10H3
InChIKeyUUZMLFLRKPHCNR-UHFFFAOYSA-N
XLogP6.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.38
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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Related Compounds

4,4-bis(tert-butylperoxy)octane
CID 139956822
2-tert-butylperoxy-2-methylheptane
CID 21475586
5,5,8,8-tetramethyldodec-6-yne
CID 173245990
2,2-dimethylhexane
CID 169424592
2,7-bis(tert-butylperoxy)-2,7-dimethyloctane
CID 19866769
2,5-bis(tert-butylperoxy)-2,5-dimethyltetradecane
CID 175733054
2-tert-butylperoxy-2-ethoxyhexanoate
CID 19841507
2-tert-butylperoxy-2-ethylhexanoic acid;(2-methylpropan-2-yl)oxy ethaneperoxoate
CID 87694854
azane;2,2-dimethylhexane
CID 161105081
2-(2-tert-butylperoxypropan-2-ylperoxy)-2-methylpropane;propane
CID 160538255
2-methoxy-2-methylpropane;pentane
CID 22145886
5-bromo-5-butylnonane
CID 23146783

Frequently Asked Questions

What is the IUPAC name of 5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne?
The IUPAC name of 5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne (CID 18938676) is 5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne.
What is the SMILES notation for 5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne?
The canonical SMILES for 5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne is CCCCC(C)(C#CC(C)(CCCC)OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne?
The InChIKey is UUZMLFLRKPHCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-11-13-15-21(9,25-23-19(3,4)5)17-18-22(10,16-14-12-2)26-24-20(6,7)8/h11-16H2,1-10H3.
What are the key properties of 5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne?
5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne has a molecular weight of 370.57 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(tert-butylperoxy)-5,8-dimethyldodec-6-yne is sourced from PubChem (CID 18938676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).