1-chloro-4-hydroperoxyheptane

C7H15ClO2 — CID 162413196

IUPAC1-chloro-4-hydroperoxyheptane
SMILESCCCC(CCCCl)OO
InChIInChI=1S/C7H15ClO2/c1-2-4-7(10-9)5-3-6-8/h7,9H,2-6H2,1H3
InChIKeyIKHBDOZMRVWLQJ-UHFFFAOYSA-N
MW166.65 g/mol
LogP2.66
Rot. Bonds6

About 1-chloro-4-hydroperoxyheptane

1-chloro-4-hydroperoxyheptane (PubChem CID 162413196) has the molecular formula C7H15ClO2 and a molecular weight of 166.65 g/mol. Its IUPAC name is 1-chloro-4-hydroperoxyheptane.

Molecular Properties

Compound Name1-chloro-4-hydroperoxyheptane
PubChem CID162413196
Molecular FormulaC7H15ClO2
Molecular Weight166.65 g/mol
Exact Mass166.08
IUPAC Name1-chloro-4-hydroperoxyheptane
SMILESCCCC(CCCCl)OO
InChIInChI=1S/C7H15ClO2/c1-2-4-7(10-9)5-3-6-8/h7,9H,2-6H2,1H3
InChIKeyIKHBDOZMRVWLQJ-UHFFFAOYSA-N
XLogP2.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.65
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-hydroperoxyheptane?
The IUPAC name of 1-chloro-4-hydroperoxyheptane (CID 162413196) is 1-chloro-4-hydroperoxyheptane.
What is the SMILES notation for 1-chloro-4-hydroperoxyheptane?
The canonical SMILES for 1-chloro-4-hydroperoxyheptane is CCCC(CCCCl)OO.
What is the InChIKey of 1-chloro-4-hydroperoxyheptane?
The InChIKey is IKHBDOZMRVWLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO2/c1-2-4-7(10-9)5-3-6-8/h7,9H,2-6H2,1H3.
What are the key properties of 1-chloro-4-hydroperoxyheptane?
1-chloro-4-hydroperoxyheptane has a molecular weight of 166.65 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-hydroperoxyheptane is sourced from PubChem (CID 162413196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).