isobutane hydroperoxide

C4H11O2- — CID 86736568

IUPAC—
SMILESCC(C)C.[O-]O
InChIInChI=1S/C4H10.H2O2/c1-4(2)3;1-2/h4H,1-3H3;1-2H/p-1
InChIKeyOYMKLTPMFOCLTL-UHFFFAOYSA-M
MW91.13 g/mol
LogP0.48
Rot. Bonds

About isobutane hydroperoxide

isobutane hydroperoxide (PubChem CID 86736568) has the molecular formula C4H11O2- and a molecular weight of 91.13 g/mol.

Molecular Properties

Compound Nameisobutane hydroperoxide
PubChem CID86736568
Molecular FormulaC4H11O2-
Molecular Weight91.13 g/mol
Exact Mass91.08
IUPAC Name—
SMILESCC(C)C.[O-]O
InChIInChI=1S/C4H10.H2O2/c1-4(2)3;1-2/h4H,1-3H3;1-2H/p-1
InChIKeyOYMKLTPMFOCLTL-UHFFFAOYSA-M
XLogP0.48
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50091.13
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze isobutane hydroperoxide 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

2-methyl(213C)propane
CID 11240418
2-methylpropane;tungsten
CID 144526928
chromium;2-methylpropane
CID 160648898
cobalt;tetramethylphosphanium
CID 175561525
ethane;tetrakis(2-methylpropane)
CID 160890290
argon;2-methylpropane
CID 158681333
bis(2-methylpropane);dihydrochloride
CID 174914375
2-methylpropane;stibane
CID 173183868
CID 171375193
CID 171375193
helium;2-methylpropane
CID 55222024
2-methylpropane;sulfane
CID 20976886
2-methylpropane;silane
CID 174107172

Frequently Asked Questions

What is the IUPAC name of isobutane hydroperoxide?
The IUPAC name of isobutane hydroperoxide (CID 86736568) is not available.
What is the SMILES notation for isobutane hydroperoxide?
The canonical SMILES for isobutane hydroperoxide is CC(C)C.[O-]O.
What is the InChIKey of isobutane hydroperoxide?
The InChIKey is OYMKLTPMFOCLTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10.H2O2/c1-4(2)3;1-2/h4H,1-3H3;1-2H/p-1.
What are the key properties of isobutane hydroperoxide?
isobutane hydroperoxide has a molecular weight of 91.13 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isobutane hydroperoxide is sourced from PubChem (CID 86736568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).