3-butyl-1,2,4-trioxolane

C6H12O3 — CID 13492866

IUPAC3-butyl-1,2,4-trioxolane
SMILESCCCCC1OCOO1
InChIInChI=1S/C6H12O3/c1-2-3-4-6-7-5-8-9-6/h6H,2-5H2,1H3
InChIKeyXWXSFAHGAOBVJL-UHFFFAOYSA-N
MW132.16 g/mol
LogP1.44
Rot. Bonds3

About 3-butyl-1,2,4-trioxolane

3-butyl-1,2,4-trioxolane (PubChem CID 13492866) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-butyl-1,2,4-trioxolane.

Molecular Properties

Compound Name3-butyl-1,2,4-trioxolane
PubChem CID13492866
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-butyl-1,2,4-trioxolane
SMILESCCCCC1OCOO1
InChIInChI=1S/C6H12O3/c1-2-3-4-6-7-5-8-9-6/h6H,2-5H2,1H3
InChIKeyXWXSFAHGAOBVJL-UHFFFAOYSA-N
XLogP1.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(1,2,4-trioxolan-3-yl)pentyl]-1,2,4-trioxolane
CID 10656525
3-methyl-5-[6-(1,2,4-trioxolan-3-yl)hexyl]-1,2,4-trioxolane
CID 85231132
(3S,5S)-3-methyl-5-[4-(1,2,4-trioxolan-3-yl)butyl]-1,2,4-trioxolane-3-carbonitrile
CID 10514488
2-butyl-5-ethyl-1,3-dioxane
CID 89076507
2-butyloxirane;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 130365137
2-(3-bromopropyl)-1,3-dioxolane;2-butyl-1,3-dioxolane
CID 169430441
3,6-diheptyl-1,2,4,5-tetraoxane
CID 10708512
2-butyloxirane;trimethylsilane
CID 174652516
(4S,6S)-4,6-dibutyl-1,3-dioxane
CID 92860075
3-heptyl-6-(iodomethyl)-6-methyl-1,2,4-trioxane
CID 15275207
2-butyl-5-propan-2-yl-1,3-dioxane
CID 89076519
2-butyl-4,6-dimethyl-1,3-dioxane
CID 13357259

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,2,4-trioxolane?
The IUPAC name of 3-butyl-1,2,4-trioxolane (CID 13492866) is 3-butyl-1,2,4-trioxolane.
What is the SMILES notation for 3-butyl-1,2,4-trioxolane?
The canonical SMILES for 3-butyl-1,2,4-trioxolane is CCCCC1OCOO1.
What is the InChIKey of 3-butyl-1,2,4-trioxolane?
The InChIKey is XWXSFAHGAOBVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-2-3-4-6-7-5-8-9-6/h6H,2-5H2,1H3.
What are the key properties of 3-butyl-1,2,4-trioxolane?
3-butyl-1,2,4-trioxolane has a molecular weight of 132.16 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,2,4-trioxolane is sourced from PubChem (CID 13492866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).