3-methyl-1-(trioxidanylperoxy)butane

C5H12O5 — CID 88529637

IUPAC3-methyl-1-(trioxidanylperoxy)butane
SMILESCC(C)CCOOOOO
InChIInChI=1S/C5H12O5/c1-5(2)3-4-7-9-10-8-6/h5-6H,3-4H2,1-2H3
InChIKeyHFGNRWFWRLHPTB-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.32
Rot. Bonds6

About 3-methyl-1-(trioxidanylperoxy)butane

3-methyl-1-(trioxidanylperoxy)butane (PubChem CID 88529637) has the molecular formula C5H12O5 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3-methyl-1-(trioxidanylperoxy)butane.

Molecular Properties

Compound Name3-methyl-1-(trioxidanylperoxy)butane
PubChem CID88529637
Molecular FormulaC5H12O5
Molecular Weight152.15 g/mol
Exact Mass152.07
IUPAC Name3-methyl-1-(trioxidanylperoxy)butane
SMILESCC(C)CCOOOOO
InChIInChI=1S/C5H12O5/c1-5(2)3-4-7-9-10-8-6/h5-6H,3-4H2,1-2H3
InChIKeyHFGNRWFWRLHPTB-UHFFFAOYSA-N
XLogP1.32
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-methyl-1-(trioxidanylperoxy)butane 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 3-methyl-1-(trioxidanylperoxy)butane?
The IUPAC name of 3-methyl-1-(trioxidanylperoxy)butane (CID 88529637) is 3-methyl-1-(trioxidanylperoxy)butane.
What is the SMILES notation for 3-methyl-1-(trioxidanylperoxy)butane?
The canonical SMILES for 3-methyl-1-(trioxidanylperoxy)butane is CC(C)CCOOOOO.
What is the InChIKey of 3-methyl-1-(trioxidanylperoxy)butane?
The InChIKey is HFGNRWFWRLHPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O5/c1-5(2)3-4-7-9-10-8-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-(trioxidanylperoxy)butane?
3-methyl-1-(trioxidanylperoxy)butane has a molecular weight of 152.15 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(trioxidanylperoxy)butane is sourced from PubChem (CID 88529637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).