5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane

C12H20BNO3 — CID 57407679

IUPAC5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane
SMILESCCCC[N+]12CCO[B-]1(c1ccoc1)OCC2
InChIInChI=1S/C12H20BNO3/c1-2-3-5-14-6-9-16-13(14,17-10-7-14)12-4-8-15-11-12/h4,8,11H,2-3,5-7,9-10H2,1H3
InChIKeyLARVWJBVBYPLFB-UHFFFAOYSA-N
MW237.11 g/mol
LogP1.10
Rot. Bonds4

About 5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane

5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane (PubChem CID 57407679) has the molecular formula C12H20BNO3 and a molecular weight of 237.11 g/mol. Its IUPAC name is 5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane.

Molecular Properties

Compound Name5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane
PubChem CID57407679
Molecular FormulaC12H20BNO3
Molecular Weight237.11 g/mol
Exact Mass237.15
IUPAC Name5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane
SMILESCCCC[N+]12CCO[B-]1(c1ccoc1)OCC2
InChIInChI=1S/C12H20BNO3/c1-2-3-5-14-6-9-16-13(14,17-10-7-14)12-4-8-15-11-12/h4,8,11H,2-3,5-7,9-10H2,1H3
InChIKeyLARVWJBVBYPLFB-UHFFFAOYSA-N
XLogP1.10
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane?
The IUPAC name of 5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane (CID 57407679) is 5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane.
What is the SMILES notation for 5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane?
The canonical SMILES for 5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane is CCCC[N+]12CCO[B-]1(c1ccoc1)OCC2.
What is the InChIKey of 5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane?
The InChIKey is LARVWJBVBYPLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO3/c1-2-3-5-14-6-9-16-13(14,17-10-7-14)12-4-8-15-11-12/h4,8,11H,2-3,5-7,9-10H2,1H3.
What are the key properties of 5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane?
5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane has a molecular weight of 237.11 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane is sourced from PubChem (CID 57407679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).