3-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C8H14O3 — CID 23172287

IUPAC3-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC1OC2OCC1CO2
InChIInChI=1S/C8H14O3/c1-2-3-7-6-4-9-8(11-7)10-5-6/h6-8H,2-5H2,1H3
InChIKeyXDRAZBUIYGKPRA-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.13
Rot. Bonds2

About 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane

3-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 23172287) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID23172287
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC1OC2OCC1CO2
InChIInChI=1S/C8H14O3/c1-2-3-7-6-4-9-8(11-7)10-5-6/h6-8H,2-5H2,1H3
InChIKeyXDRAZBUIYGKPRA-UHFFFAOYSA-N
XLogP1.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 23172287) is 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC1OC2OCC1CO2.
What is the InChIKey of 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is XDRAZBUIYGKPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-2-3-7-6-4-9-8(11-7)10-5-6/h6-8H,2-5H2,1H3.
What are the key properties of 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
3-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 158.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 23172287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).