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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Related Compounds

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CID 10683306
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CID 101432934
(3R,6R)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432935
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
(2S,6R)-2-tert-butyl-6-phenylmorpholin-3-one
CID 69328798
(4S,5R)-5-tert-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 22214859
5-phenyltetraoxolane
CID 102034769
(1S,3R)-1-tert-butyl-3-phenyl-1,3-dihydro-2-benzofuran
CID 13213881
2-methyl-4-phenyl-1,3-oxathiolan-5-one
CID 12581977
4-tert-butyl-2-phenyl-1,3-dioxolane
CID 13289090
(4R,5R)-4-(4-methylphenyl)-5-phenyl-1,3-dioxolan-2-one
CID 177461861
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CID 101000241

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).