3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane

C13H25BO — CID 12589555

IUPAC3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane
SMILESCCCCOB1CC2CC(C)CC(C1)C2
InChIInChI=1S/C13H25BO/c1-3-4-5-15-14-9-12-6-11(2)7-13(8-12)10-14/h11-13H,3-10H2,1-2H3
InChIKeySKCPRGQFCMKDCL-UHFFFAOYSA-N
MW208.15 g/mol
LogP3.86
Rot. Bonds4

About 3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane

3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane (PubChem CID 12589555) has the molecular formula C13H25BO and a molecular weight of 208.15 g/mol. Its IUPAC name is 3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane
PubChem CID12589555
Molecular FormulaC13H25BO
Molecular Weight208.15 g/mol
Exact Mass208.20
IUPAC Name3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane
SMILESCCCCOB1CC2CC(C)CC(C1)C2
InChIInChI=1S/C13H25BO/c1-3-4-5-15-14-9-12-6-11(2)7-13(8-12)10-14/h11-13H,3-10H2,1-2H3
InChIKeySKCPRGQFCMKDCL-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.15
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane?
The IUPAC name of 3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane (CID 12589555) is 3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane?
The canonical SMILES for 3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane is CCCCOB1CC2CC(C)CC(C1)C2.
What is the InChIKey of 3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane?
The InChIKey is SKCPRGQFCMKDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BO/c1-3-4-5-15-14-9-12-6-11(2)7-13(8-12)10-14/h11-13H,3-10H2,1-2H3.
What are the key properties of 3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane?
3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane has a molecular weight of 208.15 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-7-methyl-3-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 12589555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).