2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane

C22H48O6 — CID 162196045

IUPAC2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane
SMILESCC(C)(C)CC(C)(C)OO.CC(C)(C)OO.CC1CCC(C(C)(C)OO)CC1
InChIInChI=1S/C10H20O2.C8H18O2.C4H10O2/c1-8-4-6-9(7-5-8)10(2,3)12-11;1-7(2,3)6-8(4,5)10-9;1-4(2,3)6-5/h8-9,11H,4-7H2,1-3H3;9H,6H2,1-5H3;5H,1-3H3
InChIKeyZQYIIBLXBYKTFN-UHFFFAOYSA-N
MW408.62 g/mol
LogP7.05
Rot. Bonds4

About 2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane

2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane (PubChem CID 162196045) has the molecular formula C22H48O6 and a molecular weight of 408.62 g/mol. Its IUPAC name is 2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane.

Molecular Properties

Compound Name2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane
PubChem CID162196045
Molecular FormulaC22H48O6
Molecular Weight408.62 g/mol
Exact Mass408.35
IUPAC Name2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane
SMILESCC(C)(C)CC(C)(C)OO.CC(C)(C)OO.CC1CCC(C(C)(C)OO)CC1
InChIInChI=1S/C10H20O2.C8H18O2.C4H10O2/c1-8-4-6-9(7-5-8)10(2,3)12-11;1-7(2,3)6-8(4,5)10-9;1-4(2,3)6-5/h8-9,11H,4-7H2,1-3H3;9H,6H2,1-5H3;5H,1-3H3
InChIKeyZQYIIBLXBYKTFN-UHFFFAOYSA-N
XLogP7.05
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane?
The IUPAC name of 2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane (CID 162196045) is 2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane.
What is the SMILES notation for 2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane?
The canonical SMILES for 2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane is CC(C)(C)CC(C)(C)OO.CC(C)(C)OO.CC1CCC(C(C)(C)OO)CC1.
What is the InChIKey of 2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane?
The InChIKey is ZQYIIBLXBYKTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C8H18O2.C4H10O2/c1-8-4-6-9(7-5-8)10(2,3)12-11;1-7(2,3)6-8(4,5)10-9;1-4(2,3)6-5/h8-9,11H,4-7H2,1-3H3;9H,6H2,1-5H3;5H,1-3H3.
What are the key properties of 2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane?
2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane has a molecular weight of 408.62 g/mol, XLogP of 7.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-methylpropane;1-(2-hydroperoxypropan-2-yl)-4-methylcyclohexane;2-hydroperoxy-2,4,4-trimethylpentane is sourced from PubChem (CID 162196045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).