2-(2,6-ditert-butyl-4-methylphenyl)oxirane

C17H26O — CID 121433136

IUPAC2-(2,6-ditert-butyl-4-methylphenyl)oxirane
SMILESCc1cc(C(C)(C)C)c(C2CO2)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O/c1-11-8-12(16(2,3)4)15(14-10-18-14)13(9-11)17(5,6)7/h8-9,14H,10H2,1-7H3
InChIKeyFQGJZMKTXCHBGD-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.66
Rot. Bonds1

About 2-(2,6-ditert-butyl-4-methylphenyl)oxirane

2-(2,6-ditert-butyl-4-methylphenyl)oxirane (PubChem CID 121433136) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 2-(2,6-ditert-butyl-4-methylphenyl)oxirane.

Molecular Properties

Compound Name2-(2,6-ditert-butyl-4-methylphenyl)oxirane
PubChem CID121433136
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name2-(2,6-ditert-butyl-4-methylphenyl)oxirane
SMILESCc1cc(C(C)(C)C)c(C2CO2)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O/c1-11-8-12(16(2,3)4)15(14-10-18-14)13(9-11)17(5,6)7/h8-9,14H,10H2,1-7H3
InChIKeyFQGJZMKTXCHBGD-UHFFFAOYSA-N
XLogP4.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(2,6-ditert-butyl-4-methylphenyl)oxirane?
The IUPAC name of 2-(2,6-ditert-butyl-4-methylphenyl)oxirane (CID 121433136) is 2-(2,6-ditert-butyl-4-methylphenyl)oxirane.
What is the SMILES notation for 2-(2,6-ditert-butyl-4-methylphenyl)oxirane?
The canonical SMILES for 2-(2,6-ditert-butyl-4-methylphenyl)oxirane is Cc1cc(C(C)(C)C)c(C2CO2)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2,6-ditert-butyl-4-methylphenyl)oxirane?
The InChIKey is FQGJZMKTXCHBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-11-8-12(16(2,3)4)15(14-10-18-14)13(9-11)17(5,6)7/h8-9,14H,10H2,1-7H3.
What are the key properties of 2-(2,6-ditert-butyl-4-methylphenyl)oxirane?
2-(2,6-ditert-butyl-4-methylphenyl)oxirane has a molecular weight of 246.39 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-ditert-butyl-4-methylphenyl)oxirane is sourced from PubChem (CID 121433136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).