1-bromo-6-hydroperoxyhexane

C6H13BrO2 — CID 11095574

IUPAC1-bromo-6-hydroperoxyhexane
SMILESOOCCCCCCBr
InChIInChI=1S/C6H13BrO2/c7-5-3-1-2-4-6-9-8/h8H,1-6H2
InChIKeyXCOJDHADZGGSEV-UHFFFAOYSA-N
MW197.07 g/mol
LogP2.43
Rot. Bonds6

About 1-bromo-6-hydroperoxyhexane

1-bromo-6-hydroperoxyhexane (PubChem CID 11095574) has the molecular formula C6H13BrO2 and a molecular weight of 197.07 g/mol. Its IUPAC name is 1-bromo-6-hydroperoxyhexane.

Molecular Properties

Compound Name1-bromo-6-hydroperoxyhexane
PubChem CID11095574
Molecular FormulaC6H13BrO2
Molecular Weight197.07 g/mol
Exact Mass196.01
IUPAC Name1-bromo-6-hydroperoxyhexane
SMILESOOCCCCCCBr
InChIInChI=1S/C6H13BrO2/c7-5-3-1-2-4-6-9-8/h8H,1-6H2
InChIKeyXCOJDHADZGGSEV-UHFFFAOYSA-N
XLogP2.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.07
LogP ≤ 52.43
H-Bond Donors ≤ 51
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'}

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Related Compounds

1,8-bis(4-bromobutoxy)octane
CID 139648501
1,5-bis(4-bromobutoxy)pentane
CID 139648570
1,3-dihydroperoxypropane
CID 87409456
1,40-dibromotetracontane
CID 11614635
10-hydroperoxydecaneperoxoic acid
CID 173162318
1-hydroperoxyheptadecane
CID 123893325
6-bromohexyl carbamate
CID 174934401
10-bromodecyl 8-bromooctanoate
CID 71420607
6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
30-bromotriacontyl dihydrogen phosphate
CID 87684880
8-bromooctyl 7-bromoheptanoate
CID 102434527
1,5-dibromopentane;molecular nitrogen
CID 164869645

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-hydroperoxyhexane?
The IUPAC name of 1-bromo-6-hydroperoxyhexane (CID 11095574) is 1-bromo-6-hydroperoxyhexane.
What is the SMILES notation for 1-bromo-6-hydroperoxyhexane?
The canonical SMILES for 1-bromo-6-hydroperoxyhexane is OOCCCCCCBr.
What is the InChIKey of 1-bromo-6-hydroperoxyhexane?
The InChIKey is XCOJDHADZGGSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO2/c7-5-3-1-2-4-6-9-8/h8H,1-6H2.
What are the key properties of 1-bromo-6-hydroperoxyhexane?
1-bromo-6-hydroperoxyhexane has a molecular weight of 197.07 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-hydroperoxyhexane is sourced from PubChem (CID 11095574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).