1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

C19H37NO2 — CID 58827461

IUPAC1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCCCCCN1CC2(CC)COC1(CCCC)OC2
InChIInChI=1S/C19H37NO2/c1-4-7-9-10-11-12-14-20-15-18(6-3)16-21-19(20,22-17-18)13-8-5-2/h4-17H2,1-3H3
InChIKeyXYOLUPDWTBRQLR-UHFFFAOYSA-N
MW311.51 g/mol
LogP4.95
Rot. Bonds11

About 1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (PubChem CID 58827461) has the molecular formula C19H37NO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is 1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
PubChem CID58827461
Molecular FormulaC19H37NO2
Molecular Weight311.51 g/mol
Exact Mass311.28
IUPAC Name1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCCCCCCCCN1CC2(CC)COC1(CCCC)OC2
InChIInChI=1S/C19H37NO2/c1-4-7-9-10-11-12-14-20-15-18(6-3)16-21-19(20,22-17-18)13-8-5-2/h4-17H2,1-3H3
InChIKeyXYOLUPDWTBRQLR-UHFFFAOYSA-N
XLogP4.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The IUPAC name of 1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (CID 58827461) is 1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.
What is the SMILES notation for 1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The canonical SMILES for 1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is CCCCCCCCN1CC2(CC)COC1(CCCC)OC2.
What is the InChIKey of 1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The InChIKey is XYOLUPDWTBRQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO2/c1-4-7-9-10-11-12-14-20-15-18(6-3)16-21-19(20,22-17-18)13-8-5-2/h4-17H2,1-3H3.
What are the key properties of 1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane has a molecular weight of 311.51 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-ethyl-7-octyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is sourced from PubChem (CID 58827461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).