4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne

C16H28O4 — CID 174851955

IUPAC4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne
SMILESCC1C#CC(C)C(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C16H28O4/c1-12-9-10-13(2)16(11-12,19-17-14(3,4)5)20-18-15(6,7)8/h12-13H,11H2,1-8H3
InChIKeyWMMGCRXSWSIJTK-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.86
Rot. Bonds4

About 4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne

4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne (PubChem CID 174851955) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne.

Molecular Properties

Compound Name4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne
PubChem CID174851955
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne
SMILESCC1C#CC(C)C(OOC(C)(C)C)(OOC(C)(C)C)C1
InChIInChI=1S/C16H28O4/c1-12-9-10-13(2)16(11-12,19-17-14(3,4)5)20-18-15(6,7)8/h12-13H,11H2,1-8H3
InChIKeyWMMGCRXSWSIJTK-UHFFFAOYSA-N
XLogP3.86
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.86
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne?
The IUPAC name of 4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne (CID 174851955) is 4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne.
What is the SMILES notation for 4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne?
The canonical SMILES for 4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne is CC1C#CC(C)C(OOC(C)(C)C)(OOC(C)(C)C)C1.
What is the InChIKey of 4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne?
The InChIKey is WMMGCRXSWSIJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-12-9-10-13(2)16(11-12,19-17-14(3,4)5)20-18-15(6,7)8/h12-13H,11H2,1-8H3.
What are the key properties of 4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne?
4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne has a molecular weight of 284.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(tert-butylperoxy)-3,6-dimethylcyclohexyne is sourced from PubChem (CID 174851955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).