2,2-dihydroperoxy-3-methylbutane

C5H12O4 — CID 102294466

IUPAC2,2-dihydroperoxy-3-methylbutane
SMILESCC(C)C(C)(OO)OO
InChIInChI=1S/C5H12O4/c1-4(2)5(3,8-6)9-7/h4,6-7H,1-3H3
InChIKeyUZQNWYQPJVOSJI-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.34
Rot. Bonds3

About 2,2-dihydroperoxy-3-methylbutane

2,2-dihydroperoxy-3-methylbutane (PubChem CID 102294466) has the molecular formula C5H12O4 and a molecular weight of 136.15 g/mol. Its IUPAC name is 2,2-dihydroperoxy-3-methylbutane.

Molecular Properties

Compound Name2,2-dihydroperoxy-3-methylbutane
PubChem CID102294466
Molecular FormulaC5H12O4
Molecular Weight136.15 g/mol
Exact Mass136.07
IUPAC Name2,2-dihydroperoxy-3-methylbutane
SMILESCC(C)C(C)(OO)OO
InChIInChI=1S/C5H12O4/c1-4(2)5(3,8-6)9-7/h4,6-7H,1-3H3
InChIKeyUZQNWYQPJVOSJI-UHFFFAOYSA-N
XLogP1.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.34
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroperoxy-3-methylbutane?
The IUPAC name of 2,2-dihydroperoxy-3-methylbutane (CID 102294466) is 2,2-dihydroperoxy-3-methylbutane.
What is the SMILES notation for 2,2-dihydroperoxy-3-methylbutane?
The canonical SMILES for 2,2-dihydroperoxy-3-methylbutane is CC(C)C(C)(OO)OO.
What is the InChIKey of 2,2-dihydroperoxy-3-methylbutane?
The InChIKey is UZQNWYQPJVOSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4/c1-4(2)5(3,8-6)9-7/h4,6-7H,1-3H3.
What are the key properties of 2,2-dihydroperoxy-3-methylbutane?
2,2-dihydroperoxy-3-methylbutane has a molecular weight of 136.15 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroperoxy-3-methylbutane is sourced from PubChem (CID 102294466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).