[6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate

C14H20Cl2O8 — CID 18939198

IUPAC[6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate
SMILESCCC(C)(CCC(C)(CC)OOC(=O)C(=O)Cl)OOC(=O)C(=O)Cl
InChIInChI=1S/C14H20Cl2O8/c1-5-13(3,23-21-11(19)9(15)17)7-8-14(4,6-2)24-22-12(20)10(16)18/h5-8H2,1-4H3
InChIKeyDPNJBAAXASSQNN-UHFFFAOYSA-N
MW387.21 g/mol
LogP2.58
Rot. Bonds11

About [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate

[6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate (PubChem CID 18939198) has the molecular formula C14H20Cl2O8 and a molecular weight of 387.21 g/mol. Its IUPAC name is [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate.

Molecular Properties

Compound Name[6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate
PubChem CID18939198
Molecular FormulaC14H20Cl2O8
Molecular Weight387.21 g/mol
Exact Mass386.05
IUPAC Name[6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate
SMILESCCC(C)(CCC(C)(CC)OOC(=O)C(=O)Cl)OOC(=O)C(=O)Cl
InChIInChI=1S/C14H20Cl2O8/c1-5-13(3,23-21-11(19)9(15)17)7-8-14(4,6-2)24-22-12(20)10(16)18/h5-8H2,1-4H3
InChIKeyDPNJBAAXASSQNN-UHFFFAOYSA-N
XLogP2.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate with MolForge

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Related Compounds

2-methylbutan-2-yl 2-chloro-2-oxoethaneperoxoate
CID 139785332
3-ethylpentan-3-yl 2-chloro-2-oxoacetate
CID 129294112
3-methylpentan-3-yl piperidine-4-carboperoxoate
CID 20594902
3-methyl-3-(3-methylpentan-3-ylperoxy)pentane
CID 19875132
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
CID 54007656
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
(1-chloro-2-methylbutan-2-yl) acetate
CID 23269035
3-methylpentan-3-yl 2-methylidenebutanoate
CID 156770759
2-methylbutan-2-yl carbonochloridate
CID 15051328
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate
CID 118214446
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649

Frequently Asked Questions

What is the IUPAC name of [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate?
The IUPAC name of [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate (CID 18939198) is [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate.
What is the SMILES notation for [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate?
The canonical SMILES for [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate is CCC(C)(CCC(C)(CC)OOC(=O)C(=O)Cl)OOC(=O)C(=O)Cl.
What is the InChIKey of [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate?
The InChIKey is DPNJBAAXASSQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O8/c1-5-13(3,23-21-11(19)9(15)17)7-8-14(4,6-2)24-22-12(20)10(16)18/h5-8H2,1-4H3.
What are the key properties of [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate?
[6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate has a molecular weight of 387.21 g/mol, XLogP of 2.58, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloro-2-oxoacetyl)peroxy-3,6-dimethyloctan-3-yl] 2-chloro-2-oxoethaneperoxoate is sourced from PubChem (CID 18939198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).