1-methylperoxydocosane

C23H48O2 — CID 173387093

IUPAC1-methylperoxydocosane
SMILESCCCCCCCCCCCCCCCCCCCCCCOOC
InChIInChI=1S/C23H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-24-2/h3-23H2,1-2H3
InChIKeyKHKUVUPNELATOB-UHFFFAOYSA-N
MW356.64 g/mol
LogP8.39
Rot. Bonds22

About 1-methylperoxydocosane

1-methylperoxydocosane (PubChem CID 173387093) has the molecular formula C23H48O2 and a molecular weight of 356.64 g/mol. Its IUPAC name is 1-methylperoxydocosane.

Molecular Properties

Compound Name1-methylperoxydocosane
PubChem CID173387093
Molecular FormulaC23H48O2
Molecular Weight356.64 g/mol
Exact Mass356.37
IUPAC Name1-methylperoxydocosane
SMILESCCCCCCCCCCCCCCCCCCCCCCOOC
InChIInChI=1S/C23H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-24-2/h3-23H2,1-2H3
InChIKeyKHKUVUPNELATOB-UHFFFAOYSA-N
XLogP8.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylperoxydecane
CID 20726912
1-octylperoxynonane
CID 151564626
1-pentylperoxypentane;sulfane
CID 174916685
1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane
CID 175225379
1-butylperoxyperoxynonane
CID 90169675
1-butoxyperoxynonane
CID 90110144
1-[2-(2-heptoxyethoxy)ethoxy]heptane
CID 14402381
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octadecane
CID 86345710
1-(2-octoxyethoxy)octane
CID 12711862
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953
1-methoxyhexacosane
CID 20780514

Frequently Asked Questions

What is the IUPAC name of 1-methylperoxydocosane?
The IUPAC name of 1-methylperoxydocosane (CID 173387093) is 1-methylperoxydocosane.
What is the SMILES notation for 1-methylperoxydocosane?
The canonical SMILES for 1-methylperoxydocosane is CCCCCCCCCCCCCCCCCCCCCCOOC.
What is the InChIKey of 1-methylperoxydocosane?
The InChIKey is KHKUVUPNELATOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-24-2/h3-23H2,1-2H3.
What are the key properties of 1-methylperoxydocosane?
1-methylperoxydocosane has a molecular weight of 356.64 g/mol, XLogP of 8.39, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylperoxydocosane is sourced from PubChem (CID 173387093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).