1,1-bis(tert-butylperoxy)-2-methylhexane

C15H32O4 — CID 22184035

IUPAC1,1-bis(tert-butylperoxy)-2-methylhexane
SMILESCCCCC(C)C(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C15H32O4/c1-9-10-11-12(2)13(16-18-14(3,4)5)17-19-15(6,7)8/h12-13H,9-11H2,1-8H3
InChIKeyUECPTJGFMAOGFC-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.63
Rot. Bonds8

About 1,1-bis(tert-butylperoxy)-2-methylhexane

1,1-bis(tert-butylperoxy)-2-methylhexane (PubChem CID 22184035) has the molecular formula C15H32O4 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)-2-methylhexane.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)-2-methylhexane
PubChem CID22184035
Molecular FormulaC15H32O4
Molecular Weight276.42 g/mol
Exact Mass276.23
IUPAC Name1,1-bis(tert-butylperoxy)-2-methylhexane
SMILESCCCCC(C)C(OOC(C)(C)C)OOC(C)(C)C
InChIInChI=1S/C15H32O4/c1-9-10-11-12(2)13(16-18-14(3,4)5)17-19-15(6,7)8/h12-13H,9-11H2,1-8H3
InChIKeyUECPTJGFMAOGFC-UHFFFAOYSA-N
XLogP4.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.63
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'}

Analyze 1,1-bis(tert-butylperoxy)-2-methylhexane with MolForge

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

Launch Full Analysis

Related Compounds

1,1-bis(tert-butylperoxy)-2-methylheptane
CID 139620799
1-tert-butylperoxy-2-ethylhexan-1-olate
CID 18926739
3-(1-tert-butylperoxyethyl)heptanoic acid
CID 175380772
2,2,6,7-tetramethylundecane
CID 123602815
2,2,4,5-tetramethylnonane
CID 57490937
5,6,14,15-tetramethylnonadecane
CID 123473711
4-fluoro-3-methyloctane
CID 89416555
11-butyl-8,10,12-trimethyl-9-pentyltricosane
CID 123560008
(2S)-2-(butylamino)-4,4-bis(tert-butylperoxy)-3-methylbutanoic acid
CID 18608353
2,3-dimethylheptane;ethane
CID 156648444
hexan-2-ol;zirconium
CID 174835617
(3R)-2,3-dimethylheptane;ethane
CID 163241846

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(tert-butylperoxy)-2-methylhexane?
The IUPAC name of 1,1-bis(tert-butylperoxy)-2-methylhexane (CID 22184035) is 1,1-bis(tert-butylperoxy)-2-methylhexane.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)-2-methylhexane?
The canonical SMILES for 1,1-bis(tert-butylperoxy)-2-methylhexane is CCCCC(C)C(OOC(C)(C)C)OOC(C)(C)C.
What is the InChIKey of 1,1-bis(tert-butylperoxy)-2-methylhexane?
The InChIKey is UECPTJGFMAOGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4/c1-9-10-11-12(2)13(16-18-14(3,4)5)17-19-15(6,7)8/h12-13H,9-11H2,1-8H3.
What are the key properties of 1,1-bis(tert-butylperoxy)-2-methylhexane?
1,1-bis(tert-butylperoxy)-2-methylhexane has a molecular weight of 276.42 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(tert-butylperoxy)-2-methylhexane is sourced from PubChem (CID 22184035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).