1-butylperoxybutane

C16H36O4 — CID 159275797

IUPAC1-butylperoxybutane
SMILESCCCCOOCCCC.CCCCOOCCCC
InChIInChI=1S/2C8H18O2/c2*1-3-5-7-9-10-8-6-4-2/h2*3-8H2,1-2H3
InChIKeyKYHFSKHIJZAOQM-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.07
Rot. Bonds14

About 1-butylperoxybutane

1-butylperoxybutane (PubChem CID 159275797) has the molecular formula C16H36O4 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1-butylperoxybutane.

Molecular Properties

Compound Name1-butylperoxybutane
PubChem CID159275797
Molecular FormulaC16H36O4
Molecular Weight292.46 g/mol
Exact Mass292.26
IUPAC Name1-butylperoxybutane
SMILESCCCCOOCCCC.CCCCOOCCCC
InChIInChI=1S/2C8H18O2/c2*1-3-5-7-9-10-8-6-4-2/h2*3-8H2,1-2H3
InChIKeyKYHFSKHIJZAOQM-UHFFFAOYSA-N
XLogP5.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-butylperoxybutane;hydrate
CID 158567350
1-butylperoxybutane;hydrogen peroxide
CID 162033267
1-butylperoxybutane;cyclooctane
CID 140991302
1-octylperoxynonane
CID 151564626
1-pentylperoxypentane;sulfane
CID 174916685
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1-(3-ethoxypropylperoxy)butane
CID 154387522
CID 173072980
CID 173072980
butylperoxycyclopropane
CID 154255203
1-butylperoxyperoxynonane
CID 90169675
1-butoxyperoxynonane
CID 90110144
1,10-bis(2-butoxyethoxy)decane
CID 90257337

Frequently Asked Questions

What is the IUPAC name of 1-butylperoxybutane?
The IUPAC name of 1-butylperoxybutane (CID 159275797) is 1-butylperoxybutane.
What is the SMILES notation for 1-butylperoxybutane?
The canonical SMILES for 1-butylperoxybutane is CCCCOOCCCC.CCCCOOCCCC.
What is the InChIKey of 1-butylperoxybutane?
The InChIKey is KYHFSKHIJZAOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O2/c2*1-3-5-7-9-10-8-6-4-2/h2*3-8H2,1-2H3.
What are the key properties of 1-butylperoxybutane?
1-butylperoxybutane has a molecular weight of 292.46 g/mol, XLogP of 5.07, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylperoxybutane is sourced from PubChem (CID 159275797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).