tert-butyl 2-methylpropaneperoxoate

C16H32O6 — CID 160633746

IUPACtert-butyl 2-methylpropaneperoxoate
SMILESCC(C)C(=O)OOC(C)(C)C.CC(C)C(=O)OOC(C)(C)C
InChIInChI=1S/2C8H16O3/c2*1-6(2)7(9)10-11-8(3,4)5/h2*6H,1-5H3
InChIKeyRIGKCAJKXHJYHQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl 2-methylpropaneperoxoate

tert-butyl 2-methylpropaneperoxoate (PubChem CID 160633746) has the molecular formula C16H32O6 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl 2-methylpropaneperoxoate.

Molecular Properties

Compound Nametert-butyl 2-methylpropaneperoxoate
PubChem CID160633746
Molecular FormulaC16H32O6
Molecular Weight320.43 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 2-methylpropaneperoxoate
SMILESCC(C)C(=O)OOC(C)(C)C.CC(C)C(=O)OOC(C)(C)C
InChIInChI=1S/2C8H16O3/c2*1-6(2)7(9)10-11-8(3,4)5/h2*6H,1-5H3
InChIKeyRIGKCAJKXHJYHQ-UHFFFAOYSA-N
XLogP3.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tert-butyl 2-methylpropaneperoxoate 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

ditert-butyl 2-methylpropanediperoxoate
CID 101280540
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate
CID 175443890
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
2,3-dimethylbutan-2-yloxy 2-methylpropaneperoxoate
CID 89427724
tert-butyl ethaneperoxoate;N,N-dimethylmethanamine
CID 174490181
ditert-butyl 2-ethyl-5-methylhexanediperoxoate
CID 101280577
ditert-butyl 2-methylheptanediperoxoate
CID 101280560
acetyl 2-methylpropaneperoxoate
CID 12601440
tert-butyl N-aminocarbamoperoxoate
CID 87183092
ditert-butyl 2-hexylpropanediperoxoate
CID 101280568
bis(propan-2-yl 2-methylpropaneperoxoate);zirconium
CID 88861451

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylpropaneperoxoate?
The IUPAC name of tert-butyl 2-methylpropaneperoxoate (CID 160633746) is tert-butyl 2-methylpropaneperoxoate.
What is the SMILES notation for tert-butyl 2-methylpropaneperoxoate?
The canonical SMILES for tert-butyl 2-methylpropaneperoxoate is CC(C)C(=O)OOC(C)(C)C.CC(C)C(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylpropaneperoxoate?
The InChIKey is RIGKCAJKXHJYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H16O3/c2*1-6(2)7(9)10-11-8(3,4)5/h2*6H,1-5H3.
What are the key properties of tert-butyl 2-methylpropaneperoxoate?
tert-butyl 2-methylpropaneperoxoate has a molecular weight of 320.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylpropaneperoxoate is sourced from PubChem (CID 160633746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).