3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane

C14H28O2 — CID 18629561

IUPAC3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane
SMILESCC(CCC(C1OO1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-10(13(2,3)4)8-9-11(12-15-16-12)14(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyZBZGQBJZDRNQDT-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.40
Rot. Bonds4

About 3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane

3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane (PubChem CID 18629561) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane.

Molecular Properties

Compound Name3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane
PubChem CID18629561
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane
SMILESCC(CCC(C1OO1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H28O2/c1-10(13(2,3)4)8-9-11(12-15-16-12)14(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyZBZGQBJZDRNQDT-UHFFFAOYSA-N
XLogP4.40
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.40
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-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane?
The IUPAC name of 3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane (CID 18629561) is 3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane.
What is the SMILES notation for 3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane?
The canonical SMILES for 3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane is CC(CCC(C1OO1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane?
The InChIKey is ZBZGQBJZDRNQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-10(13(2,3)4)8-9-11(12-15-16-12)14(5,6)7/h10-12H,8-9H2,1-7H3.
What are the key properties of 3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane?
3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane has a molecular weight of 228.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,6,7,7-pentamethyloctan-3-yl)dioxirane is sourced from PubChem (CID 18629561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).