3-butan-2-yl-1,2,4-trioxolane

C6H12O3 — CID 167523852

IUPAC3-butan-2-yl-1,2,4-trioxolane
SMILESCCC(C)C1OCOO1
InChIInChI=1S/C6H12O3/c1-3-5(2)6-7-4-8-9-6/h5-6H,3-4H2,1-2H3
InChIKeyLUKHXVJHDDZFSN-UHFFFAOYSA-N
MW132.16 g/mol
LogP1.29
Rot. Bonds2

About 3-butan-2-yl-1,2,4-trioxolane

3-butan-2-yl-1,2,4-trioxolane (PubChem CID 167523852) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-butan-2-yl-1,2,4-trioxolane.

Molecular Properties

Compound Name3-butan-2-yl-1,2,4-trioxolane
PubChem CID167523852
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Name3-butan-2-yl-1,2,4-trioxolane
SMILESCCC(C)C1OCOO1
InChIInChI=1S/C6H12O3/c1-3-5(2)6-7-4-8-9-6/h5-6H,3-4H2,1-2H3
InChIKeyLUKHXVJHDDZFSN-UHFFFAOYSA-N
XLogP1.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 51.29
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

2-butan-2-yl-1,3-dioxane
CID 20509708
6-butan-2-yl-5,7-dioxaspiro[2.5]octane
CID 143310520
2-butan-2-yloxirane;methane
CID 161408982
(2-butan-2-yl-1,3-dioxolan-4-yl)methanamine
CID 82775210
2-butan-2-yl-4-ethenyl-1,3-dioxolane
CID 71471387
3-butyl-1,2,4-trioxolane
CID 13492866
(2R,3R,4S)-2-[(2S)-butan-2-yl]-3,4-dimethyloxolane
CID 130283506
4-butan-2-yl-5-ethenyl-1,3-dioxolane;ethene
CID 143329167
(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane
CID 88956071
6-butan-2-yl-2-oxabicyclo[3.1.0]hexane
CID 166880351
2-butan-2-yl-3-ethyl-4-methyloxolane
CID 59936247
(2R)-2-[(2S)-butan-2-yl]morpholine
CID 57122298

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,2,4-trioxolane?
The IUPAC name of 3-butan-2-yl-1,2,4-trioxolane (CID 167523852) is 3-butan-2-yl-1,2,4-trioxolane.
What is the SMILES notation for 3-butan-2-yl-1,2,4-trioxolane?
The canonical SMILES for 3-butan-2-yl-1,2,4-trioxolane is CCC(C)C1OCOO1.
What is the InChIKey of 3-butan-2-yl-1,2,4-trioxolane?
The InChIKey is LUKHXVJHDDZFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-3-5(2)6-7-4-8-9-6/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-butan-2-yl-1,2,4-trioxolane?
3-butan-2-yl-1,2,4-trioxolane has a molecular weight of 132.16 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,2,4-trioxolane is sourced from PubChem (CID 167523852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).