1-chloro-4-methoxyperoxypentane

C6H13ClO3 — CID 151530281

IUPAC1-chloro-4-methoxyperoxypentane
SMILESCOOOC(C)CCCCl
InChIInChI=1S/C6H13ClO3/c1-6(4-3-5-7)9-10-8-2/h6H,3-5H2,1-2H3
InChIKeyPWIFFACPWJHKLB-UHFFFAOYSA-N
MW168.62 g/mol
LogP1.90
Rot. Bonds6

About 1-chloro-4-methoxyperoxypentane

1-chloro-4-methoxyperoxypentane (PubChem CID 151530281) has the molecular formula C6H13ClO3 and a molecular weight of 168.62 g/mol. Its IUPAC name is 1-chloro-4-methoxyperoxypentane.

Molecular Properties

Compound Name1-chloro-4-methoxyperoxypentane
PubChem CID151530281
Molecular FormulaC6H13ClO3
Molecular Weight168.62 g/mol
Exact Mass168.06
IUPAC Name1-chloro-4-methoxyperoxypentane
SMILESCOOOC(C)CCCCl
InChIInChI=1S/C6H13ClO3/c1-6(4-3-5-7)9-10-8-2/h6H,3-5H2,1-2H3
InChIKeyPWIFFACPWJHKLB-UHFFFAOYSA-N
XLogP1.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.62
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyperoxypentane?
The IUPAC name of 1-chloro-4-methoxyperoxypentane (CID 151530281) is 1-chloro-4-methoxyperoxypentane.
What is the SMILES notation for 1-chloro-4-methoxyperoxypentane?
The canonical SMILES for 1-chloro-4-methoxyperoxypentane is COOOC(C)CCCCl.
What is the InChIKey of 1-chloro-4-methoxyperoxypentane?
The InChIKey is PWIFFACPWJHKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClO3/c1-6(4-3-5-7)9-10-8-2/h6H,3-5H2,1-2H3.
What are the key properties of 1-chloro-4-methoxyperoxypentane?
1-chloro-4-methoxyperoxypentane has a molecular weight of 168.62 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methoxyperoxypentane is sourced from PubChem (CID 151530281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).