[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane

C24H45B — CID 134903950

IUPAC[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane
SMILESCCCC/C=C(\B(C#CCCCCCC)C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C24H45B/c1-9-11-13-14-15-17-19-25(23(8)21(5)6)24(18-16-12-10-2)22(7)20(3)4/h18,20-23H,9-16H2,1-8H3/b24-18-
InChIKeyHSDHOLKMDQLNFB-MOHJPFBDSA-N
MW344.44 g/mol
LogP7.99
Rot. Bonds12

About [(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane

[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane (PubChem CID 134903950) has the molecular formula C24H45B and a molecular weight of 344.44 g/mol. Its IUPAC name is [(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane.

Molecular Properties

Compound Name[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane
PubChem CID134903950
Molecular FormulaC24H45B
Molecular Weight344.44 g/mol
Exact Mass344.36
IUPAC Name[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane
SMILESCCCC/C=C(\B(C#CCCCCCC)C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C24H45B/c1-9-11-13-14-15-17-19-25(23(8)21(5)6)24(18-16-12-10-2)22(7)20(3)4/h18,20-23H,9-16H2,1-8H3/b24-18-
InChIKeyHSDHOLKMDQLNFB-MOHJPFBDSA-N
XLogP7.99
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 ≤ 57.99
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(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)-[(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]-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
2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane
CID 135048153
(3E,6E,14E,17E)-1-(2,3-dimethylbutan-2-yl)-3,6,15,18-tetramethyl-1-boracyclononadeca-3,6,14,17-tetraene
CID 58612499
(3E,11E)-1-(2,3-dimethylbutan-2-yl)-3,12-dimethyl-1-boracyclotrideca-3,11-diene
CID 58612501
CID 123803713
CID 123803713

Frequently Asked Questions

What is the IUPAC name of [(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane?
The IUPAC name of [(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane (CID 134903950) is [(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane.
What is the SMILES notation for [(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane?
The canonical SMILES for [(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane is CCCC/C=C(\B(C#CCCCCCC)C(C)C(C)C)C(C)C(C)C.
What is the InChIKey of [(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane?
The InChIKey is HSDHOLKMDQLNFB-MOHJPFBDSA-N. The full InChI is InChI=1S/C24H45B/c1-9-11-13-14-15-17-19-25(23(8)21(5)6)24(18-16-12-10-2)22(7)20(3)4/h18,20-23H,9-16H2,1-8H3/b24-18-.
What are the key properties of [(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane?
[(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane has a molecular weight of 344.44 g/mol, XLogP of 7.99, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3-dimethylnon-4-en-4-yl]-(3-methylbutan-2-yl)-oct-1-ynylborane is sourced from PubChem (CID 134903950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).