4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane

C26H36O5 — CID 87268723

IUPAC4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.CCc1cc(-c2cc(CC)c(O)c(CC)c2)cc(CC)c1O
InChIInChI=1S/C20H26O2.C6H10O3/c1-5-13-9-17(10-14(6-2)19(13)21)18-11-15(7-3)20(22)16(8-4)12-18;1(5-3-8-5)7-2-6-4-9-6/h9-12,21-22H,5-8H2,1-4H3;5-6H,1-4H2
InChIKeyFOEDGBIKTBEOIO-UHFFFAOYSA-N
MW428.57 g/mol
LogP4.82
Rot. Bonds9

About 4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane

4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 87268723) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID87268723
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.CCc1cc(-c2cc(CC)c(O)c(CC)c2)cc(CC)c1O
InChIInChI=1S/C20H26O2.C6H10O3/c1-5-13-9-17(10-14(6-2)19(13)21)18-11-15(7-3)20(22)16(8-4)12-18;1(5-3-8-5)7-2-6-4-9-6/h9-12,21-22H,5-8H2,1-4H3;5-6H,1-4H2
InChIKeyFOEDGBIKTBEOIO-UHFFFAOYSA-N
XLogP4.82
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of 4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 87268723) is 4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for 4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for 4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.CCc1cc(-c2cc(CC)c(O)c(CC)c2)cc(CC)c1O.
What is the InChIKey of 4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is FOEDGBIKTBEOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2.C6H10O3/c1-5-13-9-17(10-14(6-2)19(13)21)18-11-15(7-3)20(22)16(8-4)12-18;1(5-3-8-5)7-2-6-4-9-6/h9-12,21-22H,5-8H2,1-4H3;5-6H,1-4H2.
What are the key properties of 4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane?
4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 428.57 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 87268723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).