4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol

C21H26O3 — CID 87979596

IUPAC4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol
SMILESCc1cc(-c2cc(C)c(OC(C)(C)C3CO3)c(C)c2)cc(C)c1O
InChIInChI=1S/C21H26O3/c1-12-7-16(8-13(2)19(12)22)17-9-14(3)20(15(4)10-17)24-21(5,6)18-11-23-18/h7-10,18,22H,11H2,1-6H3
InChIKeyFEZWBNXXXPDDNF-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.85
Rot. Bonds4

About 4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol

4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol (PubChem CID 87979596) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol
PubChem CID87979596
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol
SMILESCc1cc(-c2cc(C)c(OC(C)(C)C3CO3)c(C)c2)cc(C)c1O
InChIInChI=1S/C21H26O3/c1-12-7-16(8-13(2)19(12)22)17-9-14(3)20(15(4)10-17)24-21(5,6)18-11-23-18/h7-10,18,22H,11H2,1-6H3
InChIKeyFEZWBNXXXPDDNF-UHFFFAOYSA-N
XLogP4.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol?
The IUPAC name of 4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol (CID 87979596) is 4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol is Cc1cc(-c2cc(C)c(OC(C)(C)C3CO3)c(C)c2)cc(C)c1O.
What is the InChIKey of 4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol?
The InChIKey is FEZWBNXXXPDDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-12-7-16(8-13(2)19(12)22)17-9-14(3)20(15(4)10-17)24-21(5,6)18-11-23-18/h7-10,18,22H,11H2,1-6H3.
What are the key properties of 4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol?
4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol has a molecular weight of 326.44 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-[2-(oxiran-2-yl)propan-2-yloxy]phenyl]-2,6-dimethylphenol is sourced from PubChem (CID 87979596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).