2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane

C14H20O2 — CID 82048860

IUPAC2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane
SMILESCOc1ccc(C2(C)CO2)cc1C(C)(C)C
InChIInChI=1S/C14H20O2/c1-13(2,3)11-8-10(14(4)9-16-14)6-7-12(11)15-5/h6-8H,9H2,1-5H3
InChIKeyVAOWDRZAMJFIFM-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds2

About 2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane

2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane (PubChem CID 82048860) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane.

Molecular Properties

Compound Name2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane
PubChem CID82048860
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane
SMILESCOc1ccc(C2(C)CO2)cc1C(C)(C)C
InChIInChI=1S/C14H20O2/c1-13(2,3)11-8-10(14(4)9-16-14)6-7-12(11)15-5/h6-8H,9H2,1-5H3
InChIKeyVAOWDRZAMJFIFM-UHFFFAOYSA-N
XLogP3.24
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane?
The IUPAC name of 2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane (CID 82048860) is 2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane.
What is the SMILES notation for 2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane?
The canonical SMILES for 2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane is COc1ccc(C2(C)CO2)cc1C(C)(C)C.
What is the InChIKey of 2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane?
The InChIKey is VAOWDRZAMJFIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(2,3)11-8-10(14(4)9-16-14)6-7-12(11)15-5/h6-8H,9H2,1-5H3.
What are the key properties of 2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane?
2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane has a molecular weight of 220.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane is sourced from PubChem (CID 82048860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).