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

C13H21BO — CID 12536902

IUPAC7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene
SMILESC=CCB1CC2CC(OC)=C(C)C(C1)C2
InChIInChI=1S/C13H21BO/c1-4-5-14-8-11-6-12(9-14)10(2)13(7-11)15-3/h4,11-12H,1,5-9H2,2-3H3
InChIKeyQWESVKNOFGWKAI-UHFFFAOYSA-N
MW204.12 g/mol
LogP3.63
Rot. Bonds3

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

7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene (PubChem CID 12536902) has the molecular formula C13H21BO and a molecular weight of 204.12 g/mol. Its IUPAC name is 7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene
PubChem CID12536902
Molecular FormulaC13H21BO
Molecular Weight204.12 g/mol
Exact Mass204.17
IUPAC Name7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene
SMILESC=CCB1CC2CC(OC)=C(C)C(C1)C2
InChIInChI=1S/C13H21BO/c1-4-5-14-8-11-6-12(9-14)10(2)13(7-11)15-3/h4,11-12H,1,5-9H2,2-3H3
InChIKeyQWESVKNOFGWKAI-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.12
LogP ≤ 53.63
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-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene (CID 12536902) is 7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene is C=CCB1CC2CC(OC)=C(C)C(C1)C2.
What is the InChIKey of 7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene?
The InChIKey is QWESVKNOFGWKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO/c1-4-5-14-8-11-6-12(9-14)10(2)13(7-11)15-3/h4,11-12H,1,5-9H2,2-3H3.
What are the key properties of 7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene?
7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene has a molecular weight of 204.12 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-methyl-3-prop-2-enyl-3-borabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 12536902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).