3-octylperoxyphenol

C14H22O3 — CID 174622967

IUPAC3-octylperoxyphenol
SMILESCCCCCCCCOOc1cccc(O)c1
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-16-17-14-10-8-9-13(15)12-14/h8-10,12,15H,2-7,11H2,1H3
InChIKeyZNIJENZFXSJMTH-UHFFFAOYSA-N
MW238.33 g/mol
LogP4.06
Rot. Bonds9

About 3-octylperoxyphenol

3-octylperoxyphenol (PubChem CID 174622967) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-octylperoxyphenol.

Molecular Properties

Compound Name3-octylperoxyphenol
PubChem CID174622967
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-octylperoxyphenol
SMILESCCCCCCCCOOc1cccc(O)c1
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-16-17-14-10-8-9-13(15)12-14/h8-10,12,15H,2-7,11H2,1H3
InChIKeyZNIJENZFXSJMTH-UHFFFAOYSA-N
XLogP4.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-octylperoxyphenol?
The IUPAC name of 3-octylperoxyphenol (CID 174622967) is 3-octylperoxyphenol.
What is the SMILES notation for 3-octylperoxyphenol?
The canonical SMILES for 3-octylperoxyphenol is CCCCCCCCOOc1cccc(O)c1.
What is the InChIKey of 3-octylperoxyphenol?
The InChIKey is ZNIJENZFXSJMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-16-17-14-10-8-9-13(15)12-14/h8-10,12,15H,2-7,11H2,1H3.
What are the key properties of 3-octylperoxyphenol?
3-octylperoxyphenol has a molecular weight of 238.33 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octylperoxyphenol is sourced from PubChem (CID 174622967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).