1-hydroperoxyperoxy-2-methylbutane

C5H12O4 — CID 88903534

IUPAC1-hydroperoxyperoxy-2-methylbutane
SMILESCCC(C)COOOO
InChIInChI=1S/C5H12O4/c1-3-5(2)4-7-9-8-6/h5-6H,3-4H2,1-2H3
InChIKeyBUDYZUUSVHRGLU-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.39
Rot. Bonds5

About 1-hydroperoxyperoxy-2-methylbutane

1-hydroperoxyperoxy-2-methylbutane (PubChem CID 88903534) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-hydroperoxyperoxy-2-methylbutane.

Molecular Properties

Compound Name1-hydroperoxyperoxy-2-methylbutane
PubChem CID88903534
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Name1-hydroperoxyperoxy-2-methylbutane
SMILESCCC(C)COOOO
InChIInChI=1S/C5H12O4/c1-3-5(2)4-7-9-8-6/h5-6H,3-4H2,1-2H3
InChIKeyBUDYZUUSVHRGLU-UHFFFAOYSA-N
XLogP1.39
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-hydroperoxyperoxy-2-methylbutane 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 1-hydroperoxyperoxy-2-methylbutane?
The IUPAC name of 1-hydroperoxyperoxy-2-methylbutane (CID 88903534) is 1-hydroperoxyperoxy-2-methylbutane.
What is the SMILES notation for 1-hydroperoxyperoxy-2-methylbutane?
The canonical SMILES for 1-hydroperoxyperoxy-2-methylbutane is CCC(C)COOOO.
What is the InChIKey of 1-hydroperoxyperoxy-2-methylbutane?
The InChIKey is BUDYZUUSVHRGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c1-3-5(2)4-7-9-8-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-hydroperoxyperoxy-2-methylbutane?
1-hydroperoxyperoxy-2-methylbutane has a molecular weight of 136.15 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxyperoxy-2-methylbutane is sourced from PubChem (CID 88903534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).