7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene

C13H23BO2 — CID 23269799

IUPAC7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
SMILESCCOC1=CC2(C)CB(OC)CC(C)(C1)C2
InChIInChI=1S/C13H23BO2/c1-5-16-11-6-12(2)8-13(3,7-11)10-14(9-12)15-4/h6H,5,7-10H2,1-4H3
InChIKeyWJHKGZKIBGSUDT-UHFFFAOYSA-N
MW222.14 g/mol
LogP3.36
Rot. Bonds3

About 7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene

7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene (PubChem CID 23269799) has the molecular formula C13H23BO2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
PubChem CID23269799
Molecular FormulaC13H23BO2
Molecular Weight222.14 g/mol
Exact Mass222.18
IUPAC Name7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene
SMILESCCOC1=CC2(C)CB(OC)CC(C)(C1)C2
InChIInChI=1S/C13H23BO2/c1-5-16-11-6-12(2)8-13(3,7-11)10-14(9-12)15-4/h6H,5,7-10H2,1-4H3
InChIKeyWJHKGZKIBGSUDT-UHFFFAOYSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene (CID 23269799) is 7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene is CCOC1=CC2(C)CB(OC)CC(C)(C1)C2.
What is the InChIKey of 7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
The InChIKey is WJHKGZKIBGSUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BO2/c1-5-16-11-6-12(2)8-13(3,7-11)10-14(9-12)15-4/h6H,5,7-10H2,1-4H3.
What are the key properties of 7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene?
7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene has a molecular weight of 222.14 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-methoxy-1,5-dimethyl-3-borabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 23269799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).