3-(4-butyl-4-methyloctyl)dioxirane

C14H28O2 — CID 141141652

IUPAC3-(4-butyl-4-methyloctyl)dioxirane
SMILESCCCCC(C)(CCCC)CCCC1OO1
InChIInChI=1S/C14H28O2/c1-4-6-10-14(3,11-7-5-2)12-8-9-13-15-16-13/h13H,4-12H2,1-3H3
InChIKeyJNRBMFPKXMUMPF-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.83
Rot. Bonds10

About 3-(4-butyl-4-methyloctyl)dioxirane

3-(4-butyl-4-methyloctyl)dioxirane (PubChem CID 141141652) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-(4-butyl-4-methyloctyl)dioxirane.

Molecular Properties

Compound Name3-(4-butyl-4-methyloctyl)dioxirane
PubChem CID141141652
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Name3-(4-butyl-4-methyloctyl)dioxirane
SMILESCCCCC(C)(CCCC)CCCC1OO1
InChIInChI=1S/C14H28O2/c1-4-6-10-14(3,11-7-5-2)12-8-9-13-15-16-13/h13H,4-12H2,1-3H3
InChIKeyJNRBMFPKXMUMPF-UHFFFAOYSA-N
XLogP4.83
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.83
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-(4-butyl-4-methyloctyl)dioxirane?
The IUPAC name of 3-(4-butyl-4-methyloctyl)dioxirane (CID 141141652) is 3-(4-butyl-4-methyloctyl)dioxirane.
What is the SMILES notation for 3-(4-butyl-4-methyloctyl)dioxirane?
The canonical SMILES for 3-(4-butyl-4-methyloctyl)dioxirane is CCCCC(C)(CCCC)CCCC1OO1.
What is the InChIKey of 3-(4-butyl-4-methyloctyl)dioxirane?
The InChIKey is JNRBMFPKXMUMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-6-10-14(3,11-7-5-2)12-8-9-13-15-16-13/h13H,4-12H2,1-3H3.
What are the key properties of 3-(4-butyl-4-methyloctyl)dioxirane?
3-(4-butyl-4-methyloctyl)dioxirane has a molecular weight of 228.38 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-4-methyloctyl)dioxirane is sourced from PubChem (CID 141141652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).