4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

C14H27NO2 — CID 58827462

IUPAC4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCCCN1CC2(CC)COC1(C)OC2
InChIInChI=1S/C14H27NO2/c1-4-6-7-8-9-15-10-14(5-2)11-16-13(15,3)17-12-14/h4-12H2,1-3H3
InChIKeyVNCHXXWSQCZBLS-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.00
Rot. Bonds6

About 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (PubChem CID 58827462) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
PubChem CID58827462
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCCCN1CC2(CC)COC1(C)OC2
InChIInChI=1S/C14H27NO2/c1-4-6-7-8-9-15-10-14(5-2)11-16-13(15,3)17-12-14/h4-12H2,1-3H3
InChIKeyVNCHXXWSQCZBLS-UHFFFAOYSA-N
XLogP3.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[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 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The IUPAC name of 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (CID 58827462) is 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is CCCCCCN1CC2(CC)COC1(C)OC2.
What is the InChIKey of 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The InChIKey is VNCHXXWSQCZBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-6-7-8-9-15-10-14(5-2)11-16-13(15,3)17-12-14/h4-12H2,1-3H3.
What are the key properties of 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane has a molecular weight of 241.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-hexyl-1-methyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is sourced from PubChem (CID 58827462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).