1-butylperoxyperoxynonane

C13H28O4 — CID 90169675

IUPAC1-butylperoxyperoxynonane
SMILESCCCCCCCCCOOOOCCCC
InChIInChI=1S/C13H28O4/c1-3-5-7-8-9-10-11-13-15-17-16-14-12-6-4-2/h3-13H2,1-2H3
InChIKeyCVUGHWAUTGZXCB-UHFFFAOYSA-N
MW248.36 g/mol
LogP4.35
Rot. Bonds14

About 1-butylperoxyperoxynonane

1-butylperoxyperoxynonane (PubChem CID 90169675) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is 1-butylperoxyperoxynonane.

Molecular Properties

Compound Name1-butylperoxyperoxynonane
PubChem CID90169675
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Name1-butylperoxyperoxynonane
SMILESCCCCCCCCCOOOOCCCC
InChIInChI=1S/C13H28O4/c1-3-5-7-8-9-10-11-13-15-17-16-14-12-6-4-2/h3-13H2,1-2H3
InChIKeyCVUGHWAUTGZXCB-UHFFFAOYSA-N
XLogP4.35
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 54.35
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-butoxyperoxynonane
CID 90110144
1-propylperoxyperoxydodecane
CID 90108856
1-propoxyperoxyundecane
CID 90109462
1-octylperoxynonane
CID 151564626
1-(trioxidanylperoxyperoxy)hexadecane
CID 141273447
CID 172554263
CID 172554263
CID 178078654
CID 178078654
1-ethenylperoxyperoxyhexane
CID 18622337
1-pentylperoxypentane;sulfane
CID 174916685
1-nonylsulfanylperoxyperoxynonane
CID 58877381
tridecylperoxyperoxyperoxymethanediol
CID 172677968
octoxyperoxy hydrogen carbonate
CID 23448449

Frequently Asked Questions

What is the IUPAC name of 1-butylperoxyperoxynonane?
The IUPAC name of 1-butylperoxyperoxynonane (CID 90169675) is 1-butylperoxyperoxynonane.
What is the SMILES notation for 1-butylperoxyperoxynonane?
The canonical SMILES for 1-butylperoxyperoxynonane is CCCCCCCCCOOOOCCCC.
What is the InChIKey of 1-butylperoxyperoxynonane?
The InChIKey is CVUGHWAUTGZXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4/c1-3-5-7-8-9-10-11-13-15-17-16-14-12-6-4-2/h3-13H2,1-2H3.
What are the key properties of 1-butylperoxyperoxynonane?
1-butylperoxyperoxynonane has a molecular weight of 248.36 g/mol, XLogP of 4.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylperoxyperoxynonane is sourced from PubChem (CID 90169675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).