3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane

C14H20O3 — CID 15709236

IUPAC3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane
SMILESCCC1OOC(c2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C14H20O3/c1-5-12-15-13(17-16-12)10-6-8-11(9-7-10)14(2,3)4/h6-9,12-13H,5H2,1-4H3
InChIKeyXPMABXUPGUTYDN-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.70
Rot. Bonds2

About 3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane

3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane (PubChem CID 15709236) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane
PubChem CID15709236
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane
SMILESCCC1OOC(c2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C14H20O3/c1-5-12-15-13(17-16-12)10-6-8-11(9-7-10)14(2,3)4/h6-9,12-13H,5H2,1-4H3
InChIKeyXPMABXUPGUTYDN-UHFFFAOYSA-N
XLogP3.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane?
The IUPAC name of 3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane (CID 15709236) is 3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane is CCC1OOC(c2ccc(C(C)(C)C)cc2)O1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane?
The InChIKey is XPMABXUPGUTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-12-15-13(17-16-12)10-6-8-11(9-7-10)14(2,3)4/h6-9,12-13H,5H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane?
3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane has a molecular weight of 236.31 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-ethyl-1,2,4-trioxolane is sourced from PubChem (CID 15709236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).