1-butylperoxy-1-hydroperoxybutane

C8H18O4 — CID 174403349

IUPAC1-butylperoxy-1-hydroperoxybutane
SMILESCCCCOOC(CCC)OO
InChIInChI=1S/C8H18O4/c1-3-5-7-10-12-8(11-9)6-4-2/h8-9H,3-7H2,1-2H3
InChIKeyCVTQOEHEROSZEU-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.35
Rot. Bonds8

About 1-butylperoxy-1-hydroperoxybutane

1-butylperoxy-1-hydroperoxybutane (PubChem CID 174403349) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-butylperoxy-1-hydroperoxybutane.

Molecular Properties

Compound Name1-butylperoxy-1-hydroperoxybutane
PubChem CID174403349
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name1-butylperoxy-1-hydroperoxybutane
SMILESCCCCOOC(CCC)OO
InChIInChI=1S/C8H18O4/c1-3-5-7-10-12-8(11-9)6-4-2/h8-9H,3-7H2,1-2H3
InChIKeyCVTQOEHEROSZEU-UHFFFAOYSA-N
XLogP2.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-dihydroperoxypentane
CID 10820579
2-butylperoxypropane-1,3-diol
CID 87926197
1,1-dihydroperoxydecane
CID 54541536
1-butylperoxybutane;hydrogen peroxide
CID 162033267
1-butylperoxy-2-methylpropan-1-ol
CID 87410988
1-butylperoxybutane
CID 159275797
1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025
cadmium;bis(1-hydroperoxybutane)
CID 134995939
1-butylperoxybutane;hydrate
CID 158567350
1,1-bis(butylperoxy)-2,5-dimethylhexane
CID 87997374
1-(1-butoxybutoxy)propan-1-ol
CID 173130945
3-(2-butoxyethoxy)-1-chloropropan-1-ol
CID 175308716

Frequently Asked Questions

What is the IUPAC name of 1-butylperoxy-1-hydroperoxybutane?
The IUPAC name of 1-butylperoxy-1-hydroperoxybutane (CID 174403349) is 1-butylperoxy-1-hydroperoxybutane.
What is the SMILES notation for 1-butylperoxy-1-hydroperoxybutane?
The canonical SMILES for 1-butylperoxy-1-hydroperoxybutane is CCCCOOC(CCC)OO.
What is the InChIKey of 1-butylperoxy-1-hydroperoxybutane?
The InChIKey is CVTQOEHEROSZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-3-5-7-10-12-8(11-9)6-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-butylperoxy-1-hydroperoxybutane?
1-butylperoxy-1-hydroperoxybutane has a molecular weight of 178.23 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylperoxy-1-hydroperoxybutane is sourced from PubChem (CID 174403349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).