9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane

C13H25BO — CID 14970101

IUPAC9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane
SMILESCC(C)(C)COB1C2CCCC1CCC2
InChIInChI=1S/C13H25BO/c1-13(2,3)10-15-14-11-6-4-7-12(14)9-5-8-11/h11-12H,4-10H2,1-3H3
InChIKeyHIGCUEFLKIFVRE-UHFFFAOYSA-N
MW208.15 g/mol
LogP4.15
Rot. Bonds2

About 9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane

9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane (PubChem CID 14970101) has the molecular formula C13H25BO and a molecular weight of 208.15 g/mol. Its IUPAC name is 9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane
PubChem CID14970101
Molecular FormulaC13H25BO
Molecular Weight208.15 g/mol
Exact Mass208.20
IUPAC Name9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane
SMILESCC(C)(C)COB1C2CCCC1CCC2
InChIInChI=1S/C13H25BO/c1-13(2,3)10-15-14-11-6-4-7-12(14)9-5-8-11/h11-12H,4-10H2,1-3H3
InChIKeyHIGCUEFLKIFVRE-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane (CID 14970101) is 9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane is CC(C)(C)COB1C2CCCC1CCC2.
What is the InChIKey of 9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane?
The InChIKey is HIGCUEFLKIFVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BO/c1-13(2,3)10-15-14-11-6-4-7-12(14)9-5-8-11/h11-12H,4-10H2,1-3H3.
What are the key properties of 9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane?
9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane has a molecular weight of 208.15 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-dimethylpropoxy)-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 14970101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).