6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane

C14H20O4 — CID 11149419

IUPAC6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
SMILESCC1(c2ccccc2)CCC(C(C)(C)OO)OO1
InChIInChI=1S/C14H20O4/c1-13(2,17-15)12-9-10-14(3,18-16-12)11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3
InChIKeyDESGMXJFHYJVGU-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.28
Rot. Bonds3

About 6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane

6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane (PubChem CID 11149419) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane.

Molecular Properties

Compound Name6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
PubChem CID11149419
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane
SMILESCC1(c2ccccc2)CCC(C(C)(C)OO)OO1
InChIInChI=1S/C14H20O4/c1-13(2,17-15)12-9-10-14(3,18-16-12)11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3
InChIKeyDESGMXJFHYJVGU-UHFFFAOYSA-N
XLogP3.28
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane?
The IUPAC name of 6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane (CID 11149419) is 6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane.
What is the SMILES notation for 6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane?
The canonical SMILES for 6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane is CC1(c2ccccc2)CCC(C(C)(C)OO)OO1.
What is the InChIKey of 6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane?
The InChIKey is DESGMXJFHYJVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-13(2,17-15)12-9-10-14(3,18-16-12)11-7-5-4-6-8-11/h4-8,12,15H,9-10H2,1-3H3.
What are the key properties of 6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane?
6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane has a molecular weight of 252.31 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroperoxypropan-2-yl)-3-methyl-3-phenyldioxane is sourced from PubChem (CID 11149419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).