1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane

C10H18O3 — CID 3053992

IUPAC1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCC12OCC(C(C)C)(CO1)CO2
InChIInChI=1S/C10H18O3/c1-4-10-11-5-9(6-12-10,7-13-10)8(2)3/h8H,4-7H2,1-3H3
InChIKeyDTKVQIRTUXWZSW-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.77
Rot. Bonds2

About 1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane

1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3053992) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3053992
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCC12OCC(C(C)C)(CO1)CO2
InChIInChI=1S/C10H18O3/c1-4-10-11-5-9(6-12-10,7-13-10)8(2)3/h8H,4-7H2,1-3H3
InChIKeyDTKVQIRTUXWZSW-UHFFFAOYSA-N
XLogP1.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-4-propan-2-yl-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 1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane (CID 3053992) is 1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane is CCC12OCC(C(C)C)(CO1)CO2.
What is the InChIKey of 1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is DTKVQIRTUXWZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-10-11-5-9(6-12-10,7-13-10)8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane?
1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 186.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3053992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).