7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene

C14H23BO — CID 12536903

IUPAC7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene
SMILESC=CCB1CC2CC(OCC)=C(C)C(C1)C2
InChIInChI=1S/C14H23BO/c1-4-6-15-9-12-7-13(10-15)11(3)14(8-12)16-5-2/h4,12-13H,1,5-10H2,2-3H3
InChIKeyBHZQJRWHFVMPNT-UHFFFAOYSA-N
MW218.15 g/mol
LogP4.02
Rot. Bonds4

About 7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene

7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene (PubChem CID 12536903) has the molecular formula C14H23BO and a molecular weight of 218.15 g/mol. Its IUPAC name is 7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene
PubChem CID12536903
Molecular FormulaC14H23BO
Molecular Weight218.15 g/mol
Exact Mass218.18
IUPAC Name7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene
SMILESC=CCB1CC2CC(OCC)=C(C)C(C1)C2
InChIInChI=1S/C14H23BO/c1-4-6-15-9-12-7-13(10-15)11(3)14(8-12)16-5-2/h4,12-13H,1,5-10H2,2-3H3
InChIKeyBHZQJRWHFVMPNT-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene (CID 12536903) is 7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene is C=CCB1CC2CC(OCC)=C(C)C(C1)C2.
What is the InChIKey of 7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene?
The InChIKey is BHZQJRWHFVMPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BO/c1-4-6-15-9-12-7-13(10-15)11(3)14(8-12)16-5-2/h4,12-13H,1,5-10H2,2-3H3.
What are the key properties of 7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene?
7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene has a molecular weight of 218.15 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 12536903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).