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

C16H32O2 — CID 22078113

IUPAC3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane
SMILESCC(C)(C)C(C)(C)CCC(C)(C1OO1)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-13(2,3)15(7,8)10-11-16(9,12-17-18-12)14(4,5)6/h12H,10-11H2,1-9H3
InChIKeyAQTJQPJJDZGNGR-UHFFFAOYSA-N
MW256.43 g/mol
LogP5.18
Rot. Bonds4

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

3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane (PubChem CID 22078113) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane.

Molecular Properties

Compound Name3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane
PubChem CID22078113
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane
SMILESCC(C)(C)C(C)(C)CCC(C)(C1OO1)C(C)(C)C
InChIInChI=1S/C16H32O2/c1-13(2,3)15(7,8)10-11-16(9,12-17-18-12)14(4,5)6/h12H,10-11H2,1-9H3
InChIKeyAQTJQPJJDZGNGR-UHFFFAOYSA-N
XLogP5.18
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.43
LogP ≤ 55.18
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-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane?
The IUPAC name of 3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane (CID 22078113) is 3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane.
What is the SMILES notation for 3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane?
The canonical SMILES for 3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane is CC(C)(C)C(C)(C)CCC(C)(C1OO1)C(C)(C)C.
What is the InChIKey of 3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane?
The InChIKey is AQTJQPJJDZGNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2/c1-13(2,3)15(7,8)10-11-16(9,12-17-18-12)14(4,5)6/h12H,10-11H2,1-9H3.
What are the key properties of 3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane?
3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane has a molecular weight of 256.43 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,6,6,7,7-heptamethyloctan-3-yl)dioxirane is sourced from PubChem (CID 22078113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).