4-chloro-2-methylperoxyhexane

C7H15ClO2 — CID 59073222

IUPAC4-chloro-2-methylperoxyhexane
SMILESCCC(Cl)CC(C)OOC
InChIInChI=1S/C7H15ClO2/c1-4-7(8)5-6(2)10-9-3/h6-7H,4-5H2,1-3H3
InChIKeyCCKSVZJTSYTFKO-UHFFFAOYSA-N
MW166.65 g/mol
LogP2.36
Rot. Bonds5

About 4-chloro-2-methylperoxyhexane

4-chloro-2-methylperoxyhexane (PubChem CID 59073222) has the molecular formula C7H15ClO2 and a molecular weight of 166.65 g/mol. Its IUPAC name is 4-chloro-2-methylperoxyhexane.

Molecular Properties

Compound Name4-chloro-2-methylperoxyhexane
PubChem CID59073222
Molecular FormulaC7H15ClO2
Molecular Weight166.65 g/mol
Exact Mass166.08
IUPAC Name4-chloro-2-methylperoxyhexane
SMILESCCC(Cl)CC(C)OOC
InChIInChI=1S/C7H15ClO2/c1-4-7(8)5-6(2)10-9-3/h6-7H,4-5H2,1-3H3
InChIKeyCCKSVZJTSYTFKO-UHFFFAOYSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.65
LogP ≤ 52.36
H-Bond Donors ≤ 50
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'}

Analyze 4-chloro-2-methylperoxyhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Chlor-2-hydroperoxyhexan
CID 129888670
1-Chloro-4-hydroperoxyheptane
CID 162413196
1-Chloro-5-methoxyhexane
CID 22631295
1-Chloro-3-methoxyhexane
CID 55303516
(R)-1-chloro-5-methoxyhexane
CID 86590997
1-Chloro-4-methoxyhexane
CID 88506979
2-Chloro-5-methoxyhexane
CID 104168993
1-Chloro-4-methoxyperoxypentane
CID 151530281
2-Chlorobutane;4-chloro-2-methylperoxyhexane;methane
CID 159746439
2-Chloro-4-methoxyhexane
CID 174929497
1-Chloro-2-methoxyhexane
CID 13146996
1-Chlorohexan-2-yl perchlorate
CID 13585472

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylperoxyhexane?
The IUPAC name of 4-chloro-2-methylperoxyhexane (CID 59073222) is 4-chloro-2-methylperoxyhexane.
What is the SMILES notation for 4-chloro-2-methylperoxyhexane?
The canonical SMILES for 4-chloro-2-methylperoxyhexane is CCC(Cl)CC(C)OOC.
What is the InChIKey of 4-chloro-2-methylperoxyhexane?
The InChIKey is CCKSVZJTSYTFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClO2/c1-4-7(8)5-6(2)10-9-3/h6-7H,4-5H2,1-3H3.
What are the key properties of 4-chloro-2-methylperoxyhexane?
4-chloro-2-methylperoxyhexane has a molecular weight of 166.65 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylperoxyhexane is sourced from PubChem (CID 59073222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).