3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane

C11H20O6 — CID 85231132

IUPAC3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane
SMILESCC1OOC(CCCCCCC2OCOO2)O1
InChIInChI=1S/C11H20O6/c1-9-14-11(17-15-9)7-5-3-2-4-6-10-12-8-13-16-10/h9-11H,2-8H2,1H3
InChIKeyBKIBYORQSLQCFU-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.24
Rot. Bonds7

About 3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane

3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane (PubChem CID 85231132) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane.

Molecular Properties

Compound Name3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane
PubChem CID85231132
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane
SMILESCC1OOC(CCCCCCC2OCOO2)O1
InChIInChI=1S/C11H20O6/c1-9-14-11(17-15-9)7-5-3-2-4-6-10-12-8-13-16-10/h9-11H,2-8H2,1H3
InChIKeyBKIBYORQSLQCFU-UHFFFAOYSA-N
XLogP2.24
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane?
The IUPAC name of 3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane (CID 85231132) is 3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane.
What is the SMILES notation for 3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane?
The canonical SMILES for 3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane is CC1OOC(CCCCCCC2OCOO2)O1.
What is the InChIKey of 3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane?
The InChIKey is BKIBYORQSLQCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-9-14-11(17-15-9)7-5-3-2-4-6-10-12-8-13-16-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane?
3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane has a molecular weight of 248.27 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane is sourced from PubChem (CID 85231132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).