9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane

C20H33BO — CID 71386165

IUPAC9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane
SMILESCCCCC#CC(C)(C)C=C(C)OB1C2CCCC1CCC2
InChIInChI=1S/C20H33BO/c1-5-6-7-8-15-20(3,4)16-17(2)22-21-18-11-9-12-19(21)14-10-13-18/h16,18-19H,5-7,9-14H2,1-4H3
InChIKeyKWIAIUGFDZJRAD-UHFFFAOYSA-N
MW300.30 g/mol
LogP6.23
Rot. Bonds5

About 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane

9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane (PubChem CID 71386165) has the molecular formula C20H33BO and a molecular weight of 300.30 g/mol. Its IUPAC name is 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane
PubChem CID71386165
Molecular FormulaC20H33BO
Molecular Weight300.30 g/mol
Exact Mass300.26
IUPAC Name9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane
SMILESCCCCC#CC(C)(C)C=C(C)OB1C2CCCC1CCC2
InChIInChI=1S/C20H33BO/c1-5-6-7-8-15-20(3,4)16-17(2)22-21-18-11-9-12-19(21)14-10-13-18/h16,18-19H,5-7,9-14H2,1-4H3
InChIKeyKWIAIUGFDZJRAD-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.30
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane with MolForge

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Related Compounds

7,8-dimethyltetradeca-5,9-diyne-7,8-diol
CID 102249526
7-pyrrolidin-2-yltrideca-5,8-diyn-7-ol
CID 76525940
1-amino-2,3-dimethylnon-4-yne-2,3-diol
CID 141319209
9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane
CID 5326197
3-methylnon-4-yn-3-ol
CID 71352867
9-hexoxy-9-borabicyclo[3.3.1]nonane
CID 86146265
2-chloro-2-methyloct-3-yne
CID 10855756
2-methyldec-5-yn-2-ol
CID 135039864
3-methoxy-3-methylnon-4-yne
CID 101213955
6-methyltridec-7-yn-6-ol
CID 10353086
trans-(1R,2R)-2-hept-2-ynylcyclopentan-1-ol
CID 12791819
diethyl 2-(2-methyloct-3-yn-2-yl)propanedioate
CID 14382178

Frequently Asked Questions

What is the IUPAC name of 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane (CID 71386165) is 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane is CCCCC#CC(C)(C)C=C(C)OB1C2CCCC1CCC2.
What is the InChIKey of 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane?
The InChIKey is KWIAIUGFDZJRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BO/c1-5-6-7-8-15-20(3,4)16-17(2)22-21-18-11-9-12-19(21)14-10-13-18/h16,18-19H,5-7,9-14H2,1-4H3.
What are the key properties of 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane?
9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane has a molecular weight of 300.30 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4-dimethyldec-2-en-5-yn-2-yloxy)-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 71386165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).