ethyl butaneperoxoate;zirconium

C12H24O6Zr — CID 159069953

IUPACethyl butaneperoxoate;zirconium
SMILESCCCC(=O)OOCC.CCCC(=O)OOCC.[Zr]
InChIInChI=1S/2C6H12O3.Zr/c2*1-3-5-6(7)9-8-4-2;/h2*3-5H2,1-2H3;
InChIKeyJZNDBEVZRJAAJO-UHFFFAOYSA-N
MW355.54 g/mol
LogP2.56
Rot. Bonds8

About ethyl butaneperoxoate;zirconium

ethyl butaneperoxoate;zirconium (PubChem CID 159069953) has the molecular formula C12H24O6Zr and a molecular weight of 355.54 g/mol. Its IUPAC name is ethyl butaneperoxoate;zirconium.

Molecular Properties

Compound Nameethyl butaneperoxoate;zirconium
PubChem CID159069953
Molecular FormulaC12H24O6Zr
Molecular Weight355.54 g/mol
Exact Mass354.06
IUPAC Nameethyl butaneperoxoate;zirconium
SMILESCCCC(=O)OOCC.CCCC(=O)OOCC.[Zr]
InChIInChI=1S/2C6H12O3.Zr/c2*1-3-5-6(7)9-8-4-2;/h2*3-5H2,1-2H3;
InChIKeyJZNDBEVZRJAAJO-UHFFFAOYSA-N
XLogP2.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.54
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethylphosphane;ethyl butaneperoxoate
CID 174274591
ethyl 10-ethylperoxy-10-oxodecanoate
CID 23158818
3-methylbutyl butaneperoxoate
CID 54566629
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
carbonochloridoyl butaneperoxoate
CID 126720955
dibutyl butanediperoxoate
CID 154146674
butanoyl octaneperoxoate
CID 155389347
dibutanoyl butanedioate
CID 88643975
2-aminopropanoyl butaneperoxoate
CID 139674413
methyl butanoate;tetrahydrochloride
CID 173289582
sodium;butanoyl butanoate;hydride
CID 173362700

Frequently Asked Questions

What is the IUPAC name of ethyl butaneperoxoate;zirconium?
The IUPAC name of ethyl butaneperoxoate;zirconium (CID 159069953) is ethyl butaneperoxoate;zirconium.
What is the SMILES notation for ethyl butaneperoxoate;zirconium?
The canonical SMILES for ethyl butaneperoxoate;zirconium is CCCC(=O)OOCC.CCCC(=O)OOCC.[Zr].
What is the InChIKey of ethyl butaneperoxoate;zirconium?
The InChIKey is JZNDBEVZRJAAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O3.Zr/c2*1-3-5-6(7)9-8-4-2;/h2*3-5H2,1-2H3;.
What are the key properties of ethyl butaneperoxoate;zirconium?
ethyl butaneperoxoate;zirconium has a molecular weight of 355.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl butaneperoxoate;zirconium is sourced from PubChem (CID 159069953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).