2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane

C12H22O — CID 14196160

IUPAC2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane
SMILESC=C(C(C)(C)C)C1(C(C)(C)C)CO1
InChIInChI=1S/C12H22O/c1-9(10(2,3)4)12(8-13-12)11(5,6)7/h1,8H2,2-7H3
InChIKeyCUISBJSEZLRZML-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.40
Rot. Bonds1

About 2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane

2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane (PubChem CID 14196160) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane.

Molecular Properties

Compound Name2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane
PubChem CID14196160
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane
SMILESC=C(C(C)(C)C)C1(C(C)(C)C)CO1
InChIInChI=1S/C12H22O/c1-9(10(2,3)4)12(8-13-12)11(5,6)7/h1,8H2,2-7H3
InChIKeyCUISBJSEZLRZML-UHFFFAOYSA-N
XLogP3.40
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane?
The IUPAC name of 2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane (CID 14196160) is 2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane.
What is the SMILES notation for 2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane?
The canonical SMILES for 2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane is C=C(C(C)(C)C)C1(C(C)(C)C)CO1.
What is the InChIKey of 2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane?
The InChIKey is CUISBJSEZLRZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-9(10(2,3)4)12(8-13-12)11(5,6)7/h1,8H2,2-7H3.
What are the key properties of 2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane?
2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane has a molecular weight of 182.31 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(3,3-dimethylbut-1-en-2-yl)oxirane is sourced from PubChem (CID 14196160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).