3-ethyl-3-hydroperoxyhexane

C8H18O2 — CID 102093759

IUPAC3-ethyl-3-hydroperoxyhexane
SMILESCCCC(CC)(CC)OO
InChIInChI=1S/C8H18O2/c1-4-7-8(5-2,6-3)10-9/h9H,4-7H2,1-3H3
InChIKeyZXYXAPSPDFOHMR-UHFFFAOYSA-N
MW146.23 g/mol
LogP2.83
Rot. Bonds5

About 3-ethyl-3-hydroperoxyhexane

3-ethyl-3-hydroperoxyhexane (PubChem CID 102093759) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 3-ethyl-3-hydroperoxyhexane.

Molecular Properties

Compound Name3-ethyl-3-hydroperoxyhexane
PubChem CID102093759
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name3-ethyl-3-hydroperoxyhexane
SMILESCCCC(CC)(CC)OO
InChIInChI=1S/C8H18O2/c1-4-7-8(5-2,6-3)10-9/h9H,4-7H2,1-3H3
InChIKeyZXYXAPSPDFOHMR-UHFFFAOYSA-N
XLogP2.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-ethyl-3-hydroperoxyhexane?
The IUPAC name of 3-ethyl-3-hydroperoxyhexane (CID 102093759) is 3-ethyl-3-hydroperoxyhexane.
What is the SMILES notation for 3-ethyl-3-hydroperoxyhexane?
The canonical SMILES for 3-ethyl-3-hydroperoxyhexane is CCCC(CC)(CC)OO.
What is the InChIKey of 3-ethyl-3-hydroperoxyhexane?
The InChIKey is ZXYXAPSPDFOHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2/c1-4-7-8(5-2,6-3)10-9/h9H,4-7H2,1-3H3.
What are the key properties of 3-ethyl-3-hydroperoxyhexane?
3-ethyl-3-hydroperoxyhexane has a molecular weight of 146.23 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroperoxyhexane is sourced from PubChem (CID 102093759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).