3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane

C22H41B — CID 134904063

IUPAC3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane
SMILESCCCC/C=C(\B(C#CC(C)(C)C)C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C22H41B/c1-11-12-13-14-21(19(6)17(2)3)23(20(7)18(4)5)16-15-22(8,9)10/h14,17-20H,11-13H2,1-10H3/b21-14-
InChIKeyRPAWISDPWAKFED-STZFKDTASA-N
MW316.38 g/mol
LogP7.06
Rot. Bonds8

About 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane

3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane (PubChem CID 134904063) has the molecular formula C22H41B and a molecular weight of 316.38 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane.

Molecular Properties

Compound Name3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane
PubChem CID134904063
Molecular FormulaC22H41B
Molecular Weight316.38 g/mol
Exact Mass316.33
IUPAC Name3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane
SMILESCCCC/C=C(\B(C#CC(C)(C)C)C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C22H41B/c1-11-12-13-14-21(19(6)17(2)3)23(20(7)18(4)5)16-15-22(8,9)10/h14,17-20H,11-13H2,1-10H3/b21-14-
InChIKeyRPAWISDPWAKFED-STZFKDTASA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.38
LogP ≤ 57.06
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'}

Analyze 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane with MolForge

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Related Compounds

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
[(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)-tetradec-5-en-7-yn-6-yl]borane
CID 134903854
[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane
CID 134903950
[(E)-2,3-dimethylnon-4-en-4-yl]-hex-1-ynyl-(3-methylbutan-2-yl)borane
CID 134903951
[(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane
CID 134903988
bis(3-methylbutan-2-yl)-[(Z)-2-methyloct-3-en-3-yl]borane
CID 134904010
bis(3-methylbutan-2-yl)-[(E)-non-4-en-5-yl]borane
CID 134904034
bis(3-methylbutan-2-yl)-[(Z)-2-methyloct-3-en-4-yl]borane
CID 134904043
[(E)-2,2-dimethyldec-5-en-3-yn-5-yl]-bis(3-methylbutan-2-yl)borane
CID 134904062

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane?
The IUPAC name of 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane (CID 134904063) is 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane.
What is the SMILES notation for 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane?
The canonical SMILES for 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane is CCCC/C=C(\B(C#CC(C)(C)C)C(C)C(C)C)C(C)C(C)C.
What is the InChIKey of 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane?
The InChIKey is RPAWISDPWAKFED-STZFKDTASA-N. The full InChI is InChI=1S/C22H41B/c1-11-12-13-14-21(19(6)17(2)3)23(20(7)18(4)5)16-15-22(8,9)10/h14,17-20H,11-13H2,1-10H3/b21-14-.
What are the key properties of 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane?
3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane has a molecular weight of 316.38 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane is sourced from PubChem (CID 134904063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).