2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne

C20H40O2 — CID 174947161

IUPAC2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne
SMILESCC#CC(C)CC(C)C(C)(C)C.CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C12H22.C8H18O2/c1-7-8-10(2)9-11(3)12(4,5)6;1-7(2,3)9-10-8(4,5)6/h10-11H,9H2,1-6H3;1-6H3
InChIKeyMFYZPSPIIBPMBE-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.25
Rot. Bonds3

About 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne

2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne (PubChem CID 174947161) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne.

Molecular Properties

Compound Name2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne
PubChem CID174947161
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne
SMILESCC#CC(C)CC(C)C(C)(C)C.CC(C)(C)OOC(C)(C)C
InChIInChI=1S/C12H22.C8H18O2/c1-7-8-10(2)9-11(3)12(4,5)6;1-7(2,3)9-10-8(4,5)6/h10-11H,9H2,1-6H3;1-6H3
InChIKeyMFYZPSPIIBPMBE-UHFFFAOYSA-N
XLogP6.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne?
The IUPAC name of 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne (CID 174947161) is 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne.
What is the SMILES notation for 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne?
The canonical SMILES for 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne is CC#CC(C)CC(C)C(C)(C)C.CC(C)(C)OOC(C)(C)C.
What is the InChIKey of 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne?
The InChIKey is MFYZPSPIIBPMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22.C8H18O2/c1-7-8-10(2)9-11(3)12(4,5)6;1-7(2,3)9-10-8(4,5)6/h10-11H,9H2,1-6H3;1-6H3.
What are the key properties of 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne?
2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne has a molecular weight of 312.54 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-2-methylpropane;4,6,7,7-tetramethyloct-2-yne is sourced from PubChem (CID 174947161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).