dibutyl butanediperoxoate

C12H22O6 — CID 154146674

IUPACdibutyl butanediperoxoate
SMILESCCCCOOC(=O)CCC(=O)OOCCCC
InChIInChI=1S/C12H22O6/c1-3-5-9-15-17-11(13)7-8-12(14)18-16-10-6-4-2/h3-10H2,1-2H3
InChIKeyUJGZLQOAHPGBEN-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.32
Rot. Bonds11

About dibutyl butanediperoxoate

dibutyl butanediperoxoate (PubChem CID 154146674) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is dibutyl butanediperoxoate.

Molecular Properties

Compound Namedibutyl butanediperoxoate
PubChem CID154146674
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namedibutyl butanediperoxoate
SMILESCCCCOOC(=O)CCC(=O)OOCCCC
InChIInChI=1S/C12H22O6/c1-3-5-9-15-17-11(13)7-8-12(14)18-16-10-6-4-2/h3-10H2,1-2H3
InChIKeyUJGZLQOAHPGBEN-UHFFFAOYSA-N
XLogP2.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-pentylperoxybutanoic acid
CID 91029083
octadecyl octadecaneperoxoate
CID 139705570
8-butylperoxy-8-oxooctanoic acid
CID 87528775
3-butylperoxy-3-oxopropanoic acid
CID 87528892
hexyl propaneperoxoate
CID 21270826
2-hydroxyethyl octadecaneperoxoate
CID 87676050
[(Z)-hept-4-enyl] pentaneperoxoate
CID 175496470
[(Z)-oct-5-enyl] pentaneperoxoate
CID 175496452
2-icosanoylperoxyethyl(trimethyl)azanium
CID 56989378
2-(2-hydroxyethoxy)ethyl dodecaneperoxoate
CID 174716237
butoxy 4,4-dimethylpentaneperoxoate
CID 87448665
nonyl undec-8-eneperoxoate
CID 91244158

Frequently Asked Questions

What is the IUPAC name of dibutyl butanediperoxoate?
The IUPAC name of dibutyl butanediperoxoate (CID 154146674) is dibutyl butanediperoxoate.
What is the SMILES notation for dibutyl butanediperoxoate?
The canonical SMILES for dibutyl butanediperoxoate is CCCCOOC(=O)CCC(=O)OOCCCC.
What is the InChIKey of dibutyl butanediperoxoate?
The InChIKey is UJGZLQOAHPGBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-3-5-9-15-17-11(13)7-8-12(14)18-16-10-6-4-2/h3-10H2,1-2H3.
What are the key properties of dibutyl butanediperoxoate?
dibutyl butanediperoxoate has a molecular weight of 262.30 g/mol, XLogP of 2.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl butanediperoxoate is sourced from PubChem (CID 154146674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).