6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one

C13H16O4 — CID 15141436

IUPAC6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one
SMILESCC(C)(C)C1OOC(c2ccccc2)OC1=O
InChIInChI=1S/C13H16O4/c1-13(2,3)10-11(14)15-12(17-16-10)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3
InChIKeyLXEUXSMIFVIVNL-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.60
Rot. Bonds1

About 6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one

6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one (PubChem CID 15141436) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one
PubChem CID15141436
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one
SMILESCC(C)(C)C1OOC(c2ccccc2)OC1=O
InChIInChI=1S/C13H16O4/c1-13(2,3)10-11(14)15-12(17-16-10)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3
InChIKeyLXEUXSMIFVIVNL-UHFFFAOYSA-N
XLogP2.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one?
The IUPAC name of 6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one (CID 15141436) is 6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one.
What is the SMILES notation for 6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one?
The canonical SMILES for 6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one is CC(C)(C)C1OOC(c2ccccc2)OC1=O.
What is the InChIKey of 6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one?
The InChIKey is LXEUXSMIFVIVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-13(2,3)10-11(14)15-12(17-16-10)9-7-5-4-6-8-9/h4-8,10,12H,1-3H3.
What are the key properties of 6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one?
6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one has a molecular weight of 236.27 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one is sourced from PubChem (CID 15141436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).