3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane

C12H22O3 — CID 14196163

IUPAC3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane
SMILESC=C(C(C)(C)C)C1(C(C)(C)C)OCOO1
InChIInChI=1S/C12H22O3/c1-9(10(2,3)4)12(11(5,6)7)13-8-14-15-12/h1,8H2,2-7H3
InChIKeyUDBTXLREISHHNA-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.27
Rot. Bonds1

About 3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane

3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane (PubChem CID 14196163) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane.

Molecular Properties

Compound Name3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane
PubChem CID14196163
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane
SMILESC=C(C(C)(C)C)C1(C(C)(C)C)OCOO1
InChIInChI=1S/C12H22O3/c1-9(10(2,3)4)12(11(5,6)7)13-8-14-15-12/h1,8H2,2-7H3
InChIKeyUDBTXLREISHHNA-UHFFFAOYSA-N
XLogP3.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane?
The IUPAC name of 3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane (CID 14196163) is 3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane.
What is the SMILES notation for 3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane?
The canonical SMILES for 3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane is C=C(C(C)(C)C)C1(C(C)(C)C)OCOO1.
What is the InChIKey of 3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane?
The InChIKey is UDBTXLREISHHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(10(2,3)4)12(11(5,6)7)13-8-14-15-12/h1,8H2,2-7H3.
What are the key properties of 3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane?
3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane has a molecular weight of 214.30 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-(3,3-dimethylbut-1-en-2-yl)-1,2,4-trioxolane is sourced from PubChem (CID 14196163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).