2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane

C12H26O4 — CID 156888040

IUPAC2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane
SMILESCC(C)CCC(C)(C)OOC(C)(C)COO
InChIInChI=1S/C12H26O4/c1-10(2)7-8-11(3,4)15-16-12(5,6)9-14-13/h10,13H,7-9H2,1-6H3
InChIKeyLFLYQKHVLMKZFV-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.42
Rot. Bonds8

About 2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane

2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane (PubChem CID 156888040) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane.

Molecular Properties

Compound Name2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane
PubChem CID156888040
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Name2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane
SMILESCC(C)CCC(C)(C)OOC(C)(C)COO
InChIInChI=1S/C12H26O4/c1-10(2)7-8-11(3,4)15-16-12(5,6)9-14-13/h10,13H,7-9H2,1-6H3
InChIKeyLFLYQKHVLMKZFV-UHFFFAOYSA-N
XLogP3.42
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane?
The IUPAC name of 2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane (CID 156888040) is 2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane.
What is the SMILES notation for 2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane?
The canonical SMILES for 2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane is CC(C)CCC(C)(C)OOC(C)(C)COO.
What is the InChIKey of 2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane?
The InChIKey is LFLYQKHVLMKZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4/c1-10(2)7-8-11(3,4)15-16-12(5,6)9-14-13/h10,13H,7-9H2,1-6H3.
What are the key properties of 2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane?
2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane has a molecular weight of 234.34 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroperoxy-2-methylpropan-2-yl)peroxy-2,5-dimethylhexane is sourced from PubChem (CID 156888040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).