2-hydroperoxyperoxy-3-iodobutane

C4H9IO4 — CID 89115927

IUPAC2-hydroperoxyperoxy-3-iodobutane
SMILESCC(I)C(C)OOOO
InChIInChI=1S/C4H9IO4/c1-3(5)4(2)7-9-8-6/h3-4,6H,1-2H3
InChIKeyHKBWAERRPBZOJI-UHFFFAOYSA-N
MW248.02 g/mol
LogP1.55
Rot. Bonds4

About 2-hydroperoxyperoxy-3-iodobutane

2-hydroperoxyperoxy-3-iodobutane (PubChem CID 89115927) has the molecular formula C4H9IO4 and a molecular weight of 248.02 g/mol. Its IUPAC name is 2-hydroperoxyperoxy-3-iodobutane.

Molecular Properties

Compound Name2-hydroperoxyperoxy-3-iodobutane
PubChem CID89115927
Molecular FormulaC4H9IO4
Molecular Weight248.02 g/mol
Exact Mass247.95
IUPAC Name2-hydroperoxyperoxy-3-iodobutane
SMILESCC(I)C(C)OOOO
InChIInChI=1S/C4H9IO4/c1-3(5)4(2)7-9-8-6/h3-4,6H,1-2H3
InChIKeyHKBWAERRPBZOJI-UHFFFAOYSA-N
XLogP1.55
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.02
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-hydroperoxyperoxy-3-iodobutane?
The IUPAC name of 2-hydroperoxyperoxy-3-iodobutane (CID 89115927) is 2-hydroperoxyperoxy-3-iodobutane.
What is the SMILES notation for 2-hydroperoxyperoxy-3-iodobutane?
The canonical SMILES for 2-hydroperoxyperoxy-3-iodobutane is CC(I)C(C)OOOO.
What is the InChIKey of 2-hydroperoxyperoxy-3-iodobutane?
The InChIKey is HKBWAERRPBZOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9IO4/c1-3(5)4(2)7-9-8-6/h3-4,6H,1-2H3.
What are the key properties of 2-hydroperoxyperoxy-3-iodobutane?
2-hydroperoxyperoxy-3-iodobutane has a molecular weight of 248.02 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxyperoxy-3-iodobutane is sourced from PubChem (CID 89115927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).