9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane

C16H27B — CID 5326197

IUPAC9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane
SMILESCCCCCCC#CB1C2CCCC1CCC2
InChIInChI=1S/C16H27B/c1-2-3-4-5-6-7-14-17-15-10-8-11-16(17)13-9-12-15/h15-16H,2-6,8-13H2,1H3
InChIKeyCDWIGTHVHDHIRK-UHFFFAOYSA-N
MW230.20 g/mol
LogP5.10
Rot. Bonds4

About 9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane

9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane (PubChem CID 5326197) has the molecular formula C16H27B and a molecular weight of 230.20 g/mol. Its IUPAC name is 9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane
PubChem CID5326197
Molecular FormulaC16H27B
Molecular Weight230.20 g/mol
Exact Mass230.22
IUPAC Name9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane
SMILESCCCCCCC#CB1C2CCCC1CCC2
InChIInChI=1S/C16H27B/c1-2-3-4-5-6-7-14-17-15-10-8-11-16(17)13-9-12-15/h15-16H,2-6,8-13H2,1H3
InChIKeyCDWIGTHVHDHIRK-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.20
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(9-hept-1-ynyl-9-borabicyclo[3.3.2]decan-10-yl)-trimethylsilane
CID 102256589
henicos-8-yne
CID 22224321
dodec-1-ynylcycloheptane
CID 11579803
dicyclohexyl(tetradec-1-ynyl)phosphane
CID 102108656
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
9-hexoxy-9-borabicyclo[3.3.1]nonane
CID 86146265
2-oct-1-ynyloxolane
CID 15274342
hexacos-3-yne
CID 22223851
hexadeca-3,9-diyne
CID 54568863
cis-(1R,2S)-1,2-dimethylcyclohexane;heptane
CID 142453951
tetraconta-15,17,19,21,23,25-hexayne
CID 71342927

Frequently Asked Questions

What is the IUPAC name of 9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane (CID 5326197) is 9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane is CCCCCCC#CB1C2CCCC1CCC2.
What is the InChIKey of 9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane?
The InChIKey is CDWIGTHVHDHIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27B/c1-2-3-4-5-6-7-14-17-15-10-8-11-16(17)13-9-12-15/h15-16H,2-6,8-13H2,1H3.
What are the key properties of 9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane?
9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane has a molecular weight of 230.20 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oct-1-ynyl-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 5326197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).