9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane

C16H25BO — CID 86227124

IUPAC9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane
SMILESC=C(C)C#CC(CC)OB1C2CCCC1CCC2
InChIInChI=1S/C16H25BO/c1-4-16(12-11-13(2)3)18-17-14-7-5-8-15(17)10-6-9-14/h14-16H,2,4-10H2,1,3H3
InChIKeyUGWWJUODSIEKPY-UHFFFAOYSA-N
MW244.19 g/mol
LogP4.46
Rot. Bonds3

About 9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane

9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane (PubChem CID 86227124) has the molecular formula C16H25BO and a molecular weight of 244.19 g/mol. Its IUPAC name is 9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane
PubChem CID86227124
Molecular FormulaC16H25BO
Molecular Weight244.19 g/mol
Exact Mass244.20
IUPAC Name9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane
SMILESC=C(C)C#CC(CC)OB1C2CCCC1CCC2
InChIInChI=1S/C16H25BO/c1-4-16(12-11-13(2)3)18-17-14-7-5-8-15(17)10-6-9-14/h14-16H,2,4-10H2,1,3H3
InChIKeyUGWWJUODSIEKPY-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane (CID 86227124) is 9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane is C=C(C)C#CC(CC)OB1C2CCCC1CCC2.
What is the InChIKey of 9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane?
The InChIKey is UGWWJUODSIEKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO/c1-4-16(12-11-13(2)3)18-17-14-7-5-8-15(17)10-6-9-14/h14-16H,2,4-10H2,1,3H3.
What are the key properties of 9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane?
9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane has a molecular weight of 244.19 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methylhept-6-en-4-yn-3-yloxy)-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 86227124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).