1-bromo-6-prop-2-ynylperoxyhexane

C9H15BrO2 — CID 152566322

IUPAC1-bromo-6-prop-2-ynylperoxyhexane
SMILESC#CCOOCCCCCCBr
InChIInChI=1S/C9H15BrO2/c1-2-8-11-12-9-6-4-3-5-7-10/h1H,3-9H2
InChIKeyYQODYTMEKJJFBT-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.52
Rot. Bonds8

About 1-bromo-6-prop-2-ynylperoxyhexane

1-bromo-6-prop-2-ynylperoxyhexane (PubChem CID 152566322) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 1-bromo-6-prop-2-ynylperoxyhexane.

Molecular Properties

Compound Name1-bromo-6-prop-2-ynylperoxyhexane
PubChem CID152566322
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name1-bromo-6-prop-2-ynylperoxyhexane
SMILESC#CCOOCCCCCCBr
InChIInChI=1S/C9H15BrO2/c1-2-8-11-12-9-6-4-3-5-7-10/h1H,3-9H2
InChIKeyYQODYTMEKJJFBT-UHFFFAOYSA-N
XLogP2.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-prop-2-ynylperoxyhexane?
The IUPAC name of 1-bromo-6-prop-2-ynylperoxyhexane (CID 152566322) is 1-bromo-6-prop-2-ynylperoxyhexane.
What is the SMILES notation for 1-bromo-6-prop-2-ynylperoxyhexane?
The canonical SMILES for 1-bromo-6-prop-2-ynylperoxyhexane is C#CCOOCCCCCCBr.
What is the InChIKey of 1-bromo-6-prop-2-ynylperoxyhexane?
The InChIKey is YQODYTMEKJJFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-2-8-11-12-9-6-4-3-5-7-10/h1H,3-9H2.
What are the key properties of 1-bromo-6-prop-2-ynylperoxyhexane?
1-bromo-6-prop-2-ynylperoxyhexane has a molecular weight of 235.12 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-prop-2-ynylperoxyhexane is sourced from PubChem (CID 152566322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).