3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane

C12H24O2 — CID 18388480

IUPAC3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane
SMILESCC(C)CCC(C)C1(C(C)(C)C)OO1
InChIInChI=1S/C12H24O2/c1-9(2)7-8-10(3)12(13-14-12)11(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyDKNVWPYJVAEGST-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.76
Rot. Bonds4

About 3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane

3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane (PubChem CID 18388480) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane.

Molecular Properties

Compound Name3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane
PubChem CID18388480
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane
SMILESCC(C)CCC(C)C1(C(C)(C)C)OO1
InChIInChI=1S/C12H24O2/c1-9(2)7-8-10(3)12(13-14-12)11(4,5)6/h9-10H,7-8H2,1-6H3
InChIKeyDKNVWPYJVAEGST-UHFFFAOYSA-N
XLogP3.76
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane?
The IUPAC name of 3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane (CID 18388480) is 3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane.
What is the SMILES notation for 3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane?
The canonical SMILES for 3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane is CC(C)CCC(C)C1(C(C)(C)C)OO1.
What is the InChIKey of 3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane?
The InChIKey is DKNVWPYJVAEGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-9(2)7-8-10(3)12(13-14-12)11(4,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of 3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane?
3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane has a molecular weight of 200.32 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-(5-methylhexan-2-yl)dioxirane is sourced from PubChem (CID 18388480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).