1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane

C8H14O4 — CID 71653979

IUPAC1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane
SMILESCC(C)CC12CC(C)(OO1)OO2
InChIInChI=1S/C8H14O4/c1-6(2)4-8-5-7(3,9-11-8)10-12-8/h6H,4-5H2,1-3H3
InChIKeyOMHRICVVTXSKTA-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.76
Rot. Bonds2

About 1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane

1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane (PubChem CID 71653979) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane
PubChem CID71653979
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane
SMILESCC(C)CC12CC(C)(OO1)OO2
InChIInChI=1S/C8H14O4/c1-6(2)4-8-5-7(3,9-11-8)10-12-8/h6H,4-5H2,1-3H3
InChIKeyOMHRICVVTXSKTA-UHFFFAOYSA-N
XLogP1.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.76
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 1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane?
The IUPAC name of 1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane (CID 71653979) is 1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane?
The canonical SMILES for 1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane is CC(C)CC12CC(C)(OO1)OO2.
What is the InChIKey of 1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane?
The InChIKey is OMHRICVVTXSKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(2)4-8-5-7(3,9-11-8)10-12-8/h6H,4-5H2,1-3H3.
What are the key properties of 1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane?
1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane has a molecular weight of 174.20 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpropyl)-2,3,5,6-tetraoxabicyclo[2.2.1]heptane is sourced from PubChem (CID 71653979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).