1-butoxyperoxynonane

C13H28O3 — CID 90110144

IUPAC1-butoxyperoxynonane
SMILESCCCCCCCCCOOOCCCC
InChIInChI=1S/C13H28O3/c1-3-5-7-8-9-10-11-13-15-16-14-12-6-4-2/h3-13H2,1-2H3
InChIKeyNBAJGAMZZHFKQR-UHFFFAOYSA-N
MW232.36 g/mol
LogP4.42
Rot. Bonds13

About 1-butoxyperoxynonane

1-butoxyperoxynonane (PubChem CID 90110144) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 1-butoxyperoxynonane.

Molecular Properties

Compound Name1-butoxyperoxynonane
PubChem CID90110144
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name1-butoxyperoxynonane
SMILESCCCCCCCCCOOOCCCC
InChIInChI=1S/C13H28O3/c1-3-5-7-8-9-10-11-13-15-16-14-12-6-4-2/h3-13H2,1-2H3
InChIKeyNBAJGAMZZHFKQR-UHFFFAOYSA-N
XLogP4.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butylperoxyperoxynonane
CID 90169675
1-propoxyperoxyundecane
CID 90109462
1-propylperoxyperoxydodecane
CID 90108856
CID 178078654
CID 178078654
1-octylperoxynonane
CID 151564626
CID 172554263
CID 172554263
4-(4-decoxyperoxybutoxy)butan-1-amine
CID 87469347
1-pentylperoxypentane;sulfane
CID 174916685
1-(trioxidanylperoxyperoxy)hexadecane
CID 141273447
1-butylperoxybutane
CID 159275797
1-methylperoxydecane
CID 20726912
1-methylperoxydocosane
CID 173387093

Frequently Asked Questions

What is the IUPAC name of 1-butoxyperoxynonane?
The IUPAC name of 1-butoxyperoxynonane (CID 90110144) is 1-butoxyperoxynonane.
What is the SMILES notation for 1-butoxyperoxynonane?
The canonical SMILES for 1-butoxyperoxynonane is CCCCCCCCCOOOCCCC.
What is the InChIKey of 1-butoxyperoxynonane?
The InChIKey is NBAJGAMZZHFKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3/c1-3-5-7-8-9-10-11-13-15-16-14-12-6-4-2/h3-13H2,1-2H3.
What are the key properties of 1-butoxyperoxynonane?
1-butoxyperoxynonane has a molecular weight of 232.36 g/mol, XLogP of 4.42, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyperoxynonane is sourced from PubChem (CID 90110144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).