7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

C18H23NO2 — CID 58827464

IUPAC7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCC#CC#CC#CC12OCC(CC)(CO1)CN2CCCC
InChIInChI=1S/C18H23NO2/c1-4-7-9-10-11-12-18-19(13-8-5-2)14-17(6-3,15-20-18)16-21-18/h5-6,8,13-16H2,1-3H3
InChIKeyCOSGNIWSSZEORR-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.23
Rot. Bonds4

About 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane

7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (PubChem CID 58827464) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
PubChem CID58827464
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane
SMILESCC#CC#CC#CC12OCC(CC)(CO1)CN2CCCC
InChIInChI=1S/C18H23NO2/c1-4-7-9-10-11-12-18-19(13-8-5-2)14-17(6-3,15-20-18)16-21-18/h5-6,8,13-16H2,1-3H3
InChIKeyCOSGNIWSSZEORR-UHFFFAOYSA-N
XLogP2.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The IUPAC name of 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane (CID 58827464) is 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane.
What is the SMILES notation for 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The canonical SMILES for 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is CC#CC#CC#CC12OCC(CC)(CO1)CN2CCCC.
What is the InChIKey of 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
The InChIKey is COSGNIWSSZEORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-7-9-10-11-12-18-19(13-8-5-2)14-17(6-3,15-20-18)16-21-18/h5-6,8,13-16H2,1-3H3.
What are the key properties of 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane?
7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane has a molecular weight of 285.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-ethyl-1-hepta-1,3,5-triynyl-2,6-dioxa-7-azabicyclo[2.2.2]octane is sourced from PubChem (CID 58827464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).