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

C24H45B — CID 134903563

IUPACbis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane
SMILESCCCCC#C/C(=C/CCCCCC)B(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C24H45B/c1-9-11-13-15-17-19-24(18-16-14-12-10-2)25(22(7)20(3)4)23(8)21(5)6/h19-23H,9-15,17H2,1-8H3/b24-19-
InChIKeyUSGHXXITLHEQGS-CLCOLTQESA-N
MW344.44 g/mol
LogP8.20
Rot. Bonds12

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

bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane (PubChem CID 134903563) has the molecular formula C24H45B and a molecular weight of 344.44 g/mol. Its IUPAC name is bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane.

Molecular Properties

Compound Namebis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane
PubChem CID134903563
Molecular FormulaC24H45B
Molecular Weight344.44 g/mol
Exact Mass344.36
IUPAC Namebis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane
SMILESCCCCC#C/C(=C/CCCCCC)B(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C24H45B/c1-9-11-13-15-17-19-24(18-16-14-12-10-2)25(22(7)20(3)4)23(8)21(5)6/h19-23H,9-15,17H2,1-8H3/b24-19-
InChIKeyUSGHXXITLHEQGS-CLCOLTQESA-N
XLogP8.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 58.20
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 bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane with MolForge

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Related Compounds

[(E)-2,3-dimethylundec-4-en-4-yl]-hex-1-ynyl-(3-methylbutan-2-yl)borane
CID 134903564
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
[(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
[(E)-2,2-dimethyldec-5-en-3-yn-5-yl]-bis(3-methylbutan-2-yl)borane
CID 134904062
3,3-dimethylbut-1-ynyl-[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)borane
CID 134904063
CID 174004957
CID 174004957
dec-1-ynyl-[(E)-4-dimethylstannanyliumyl-2-methyldodec-3-en-3-yl]-di(propan-2-yl)boranuide
CID 21598059

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane?
The IUPAC name of bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane (CID 134903563) is bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane.
What is the SMILES notation for bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane?
The canonical SMILES for bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane is CCCCC#C/C(=C/CCCCCC)B(C(C)C(C)C)C(C)C(C)C.
What is the InChIKey of bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane?
The InChIKey is USGHXXITLHEQGS-CLCOLTQESA-N. The full InChI is InChI=1S/C24H45B/c1-9-11-13-15-17-19-24(18-16-14-12-10-2)25(22(7)20(3)4)23(8)21(5)6/h19-23H,9-15,17H2,1-8H3/b24-19-.
What are the key properties of bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane?
bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane has a molecular weight of 344.44 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutan-2-yl)-[(E)-tetradec-7-en-5-yn-7-yl]borane is sourced from PubChem (CID 134903563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).