1-propoxyperoxyundecane

C14H30O3 — CID 90109462

IUPAC1-propoxyperoxyundecane
SMILESCCCCCCCCCCCOOOCCC
InChIInChI=1S/C14H30O3/c1-3-5-6-7-8-9-10-11-12-14-16-17-15-13-4-2/h3-14H2,1-2H3
InChIKeyMKJZSHCHQMMXMK-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.81
Rot. Bonds14

About 1-propoxyperoxyundecane

1-propoxyperoxyundecane (PubChem CID 90109462) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-propoxyperoxyundecane.

Molecular Properties

Compound Name1-propoxyperoxyundecane
PubChem CID90109462
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Name1-propoxyperoxyundecane
SMILESCCCCCCCCCCCOOOCCC
InChIInChI=1S/C14H30O3/c1-3-5-6-7-8-9-10-11-12-14-16-17-15-13-4-2/h3-14H2,1-2H3
InChIKeyMKJZSHCHQMMXMK-UHFFFAOYSA-N
XLogP4.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.81
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-propylperoxyperoxydodecane
CID 90108856
1-butoxyperoxynonane
CID 90110144
1-butylperoxyperoxynonane
CID 90169675
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-methylperoxydecane
CID 20726912
1-methylperoxydocosane
CID 173387093
1-hydroperoxyperoxy-22-pentoxydocosane
CID 118460849

Frequently Asked Questions

What is the IUPAC name of 1-propoxyperoxyundecane?
The IUPAC name of 1-propoxyperoxyundecane (CID 90109462) is 1-propoxyperoxyundecane.
What is the SMILES notation for 1-propoxyperoxyundecane?
The canonical SMILES for 1-propoxyperoxyundecane is CCCCCCCCCCCOOOCCC.
What is the InChIKey of 1-propoxyperoxyundecane?
The InChIKey is MKJZSHCHQMMXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3/c1-3-5-6-7-8-9-10-11-12-14-16-17-15-13-4-2/h3-14H2,1-2H3.
What are the key properties of 1-propoxyperoxyundecane?
1-propoxyperoxyundecane has a molecular weight of 246.39 g/mol, XLogP of 4.81, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxyperoxyundecane is sourced from PubChem (CID 90109462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).