2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol

C28H50O3 — CID 20761242

IUPAC2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol
SMILESCCCCCCCCCCCCCCCCCCOOCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C28H50O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-31-22-20-27-23-25(2)28(29)26(3)24-27/h23-24,29H,4-22H2,1-3H3
InChIKeyVGYYTBIVMLRRPG-UHFFFAOYSA-N
MW434.71 g/mol
LogP8.76
Rot. Bonds21

About 2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol

2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol (PubChem CID 20761242) has the molecular formula C28H50O3 and a molecular weight of 434.71 g/mol. Its IUPAC name is 2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol
PubChem CID20761242
Molecular FormulaC28H50O3
Molecular Weight434.71 g/mol
Exact Mass434.38
IUPAC Name2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol
SMILESCCCCCCCCCCCCCCCCCCOOCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C28H50O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-31-22-20-27-23-25(2)28(29)26(3)24-27/h23-24,29H,4-22H2,1-3H3
InChIKeyVGYYTBIVMLRRPG-UHFFFAOYSA-N
XLogP8.76
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 58.76
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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Related Compounds

2,6-dimethyl-4-octadecylphenol
CID 66619575
4-hexatriacontyl-2,6-dimethylphenol
CID 71335537
2,6-dimethyl-4-pentylphenol
CID 22625507
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
4-[6-(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 174910624
4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
CID 91051445
1-octylperoxynonane
CID 151564626
2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 91018699
4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol
CID 57052930
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol?
The IUPAC name of 2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol (CID 20761242) is 2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol.
What is the SMILES notation for 2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol?
The canonical SMILES for 2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol is CCCCCCCCCCCCCCCCCCOOCCc1cc(C)c(O)c(C)c1.
What is the InChIKey of 2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol?
The InChIKey is VGYYTBIVMLRRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-31-22-20-27-23-25(2)28(29)26(3)24-27/h23-24,29H,4-22H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol?
2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol has a molecular weight of 434.71 g/mol, XLogP of 8.76, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol is sourced from PubChem (CID 20761242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).