[(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane

C22H41B — CID 134903988

IUPAC[(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane
SMILESCCCCC#C/C(=C/CCCC)B(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C22H41B/c1-9-11-13-15-17-22(16-14-12-10-2)23(20(7)18(3)4)21(8)19(5)6/h16,18-21H,9-14H2,1-8H3/b22-16-
InChIKeyALWZQCJPTCVDHH-JWGURIENSA-N
MW316.38 g/mol
LogP7.42
Rot. Bonds10

About [(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane

[(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane (PubChem CID 134903988) has the molecular formula C22H41B and a molecular weight of 316.38 g/mol. Its IUPAC name is [(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane.

Molecular Properties

Compound Name[(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane
PubChem CID134903988
Molecular FormulaC22H41B
Molecular Weight316.38 g/mol
Exact Mass316.33
IUPAC Name[(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane
SMILESCCCCC#C/C(=C/CCCC)B(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C22H41B/c1-9-11-13-15-17-22(16-14-12-10-2)23(20(7)18(3)4)21(8)19(5)6/h16,18-21H,9-14H2,1-8H3/b22-16-
InChIKeyALWZQCJPTCVDHH-JWGURIENSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.38
LogP ≤ 57.42
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

bis(1,2-dimethylpropyl)[(2E)-2-heptenyl]borane
CID 24974325
8-Ethynyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 91571910
[(3E)-4,8-dimethylnona-3,7-dienyl]-bis(3-methylbutan-2-yl)borane
CID 134881357
bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane
CID 134903563
[(E)-2,3-dimethylundec-4-en-4-yl]-hex-1-ynyl-(3-methylbutan-2-yl)borane
CID 134903564
bis(3-methylbutan-2-yl)-[(Z)-non-5-en-4-yl]borane
CID 134903576
[(Z)-2,2-dimethyloct-3-en-3-yl]-bis(3-methylbutan-2-yl)borane
CID 134903580
[(Z)-2,2-dimethyloct-3-en-4-yl]-bis(3-methylbutan-2-yl)borane
CID 134903581
bis(3-methylbutan-2-yl)-[(E)-non-5-en-4-yl]borane
CID 134903608
bis(3-methylbutan-2-yl)-[(E)-tetradec-5-en-7-yn-6-yl]borane
CID 134903854
bis(3-methylbutan-2-yl)-[(Z)-oct-2-en-2-yl]borane
CID 134903934
[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane
CID 134903950

Frequently Asked Questions

What is the IUPAC name of [(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane?
The IUPAC name of [(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane (CID 134903988) is [(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane.
What is the SMILES notation for [(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane?
The canonical SMILES for [(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane is CCCCC#C/C(=C/CCCC)B(C(C)C(C)C)C(C)C(C)C.
What is the InChIKey of [(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane?
The InChIKey is ALWZQCJPTCVDHH-JWGURIENSA-N. The full InChI is InChI=1S/C22H41B/c1-9-11-13-15-17-22(16-14-12-10-2)23(20(7)18(3)4)21(8)19(5)6/h16,18-21H,9-14H2,1-8H3/b22-16-.
What are the key properties of [(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane?
[(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane has a molecular weight of 316.38 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane is sourced from PubChem (CID 134903988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).