2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride

C8H19ClO6 — CID 174811988

IUPAC2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride
SMILESCCC(C)(OO)OOC(C)(CC)OO.Cl
InChIInChI=1S/C8H18O6.ClH/c1-5-7(3,11-9)13-14-8(4,6-2)12-10;/h9-10H,5-6H2,1-4H3;1H
InChIKeyQSNRZZJCWSAUEG-UHFFFAOYSA-N
MW246.69 g/mol
LogP2.59
Rot. Bonds7

About 2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride

2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride (PubChem CID 174811988) has the molecular formula C8H19ClO6 and a molecular weight of 246.69 g/mol. Its IUPAC name is 2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride.

Molecular Properties

Compound Name2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride
PubChem CID174811988
Molecular FormulaC8H19ClO6
Molecular Weight246.69 g/mol
Exact Mass246.09
IUPAC Name2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride
SMILESCCC(C)(OO)OOC(C)(CC)OO.Cl
InChIInChI=1S/C8H18O6.ClH/c1-5-7(3,11-9)13-14-8(4,6-2)12-10;/h9-10H,5-6H2,1-4H3;1H
InChIKeyQSNRZZJCWSAUEG-UHFFFAOYSA-N
XLogP2.59
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

dialuminum;tris(2-oxidooxy-2-(2-oxidooxybutan-2-ylperoxy)butane)
CID 173456876
butyl benzenecarboperoxoate;2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane
CID 88518227
hydrogen peroxide;2-hydroperoxy-2-methylbutane
CID 172708880
sodium;hydride;2-hydroperoxy-2-methylbutane
CID 175579970
1-(5,5-dihydroperoxyhexylperoxy)-5,5-dihydroperoxyhexane
CID 142738509
2-[(2R)-2-hydroperoxypentan-2-yl]peroxy-2,5-dimethylhexane
CID 3086102
hydrogen peroxide;2-hydroperoxy-2-methylbutane;2-hydroperoxy-2-methylpropane
CID 172755800
2-(2-methoxybutan-2-yloxy)ethanol
CID 139725326
[4-hydroperoxy-4-(2-hydroperoxy-4-methyl-4-phenylpentan-2-yl)peroxy-2-methylpentan-2-yl]benzene
CID 21406617
3,3-bis(2-methylbutan-2-ylperoxy)butyl acetate
CID 176900020
3-methyl-3-(3-methylpentan-3-ylperoxy)pentane
CID 19875132
2-hydroperoxy-2-methylpropane;nonane
CID 19855271

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride?
The IUPAC name of 2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride (CID 174811988) is 2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride.
What is the SMILES notation for 2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride?
The canonical SMILES for 2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride is CCC(C)(OO)OOC(C)(CC)OO.Cl.
What is the InChIKey of 2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride?
The InChIKey is QSNRZZJCWSAUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O6.ClH/c1-5-7(3,11-9)13-14-8(4,6-2)12-10;/h9-10H,5-6H2,1-4H3;1H.
What are the key properties of 2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride?
2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride has a molecular weight of 246.69 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane;hydrochloride is sourced from PubChem (CID 174811988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).