di(hexan-3-yl)-[(E)-oct-1-enyl]borane

C20H41B — CID 12885198

IUPACdi(hexan-3-yl)-[(E)-oct-1-enyl]borane
SMILESCCCCCC/C=C/B(C(CC)CCC)C(CC)CCC
InChIInChI=1S/C20H41B/c1-6-11-12-13-14-15-18-21(19(9-4)16-7-2)20(10-5)17-8-3/h15,18-20H,6-14,16-17H2,1-5H3/b18-15+
InChIKeyXLOMUHZKIZBWEK-OBGWFSINSA-N
MW292.36 g/mol
LogP7.71
Rot. Bonds14

About di(hexan-3-yl)-[(E)-oct-1-enyl]borane

di(hexan-3-yl)-[(E)-oct-1-enyl]borane (PubChem CID 12885198) has the molecular formula C20H41B and a molecular weight of 292.36 g/mol. Its IUPAC name is di(hexan-3-yl)-[(E)-oct-1-enyl]borane.

Molecular Properties

Compound Namedi(hexan-3-yl)-[(E)-oct-1-enyl]borane
PubChem CID12885198
Molecular FormulaC20H41B
Molecular Weight292.36 g/mol
Exact Mass292.33
IUPAC Namedi(hexan-3-yl)-[(E)-oct-1-enyl]borane
SMILESCCCCCC/C=C/B(C(CC)CCC)C(CC)CCC
InChIInChI=1S/C20H41B/c1-6-11-12-13-14-15-18-21(19(9-4)16-7-2)20(10-5)17-8-3/h15,18-20H,6-14,16-17H2,1-5H3/b18-15+
InChIKeyXLOMUHZKIZBWEK-OBGWFSINSA-N
XLogP7.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.36
LogP ≤ 57.71
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'}

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Related Compounds

1-Octene
CID 8125
1-Hexadecene
CID 12395
1-Octadecene
CID 8217
1-Heptadecene
CID 23217
1-Hexacosene
CID 29303
1-Eicosene
CID 18936
1-Nonadecene
CID 29075
1-Docosene
CID 74138
1-Tricosene
CID 181154
1-Tetracosene
CID 82436
1-Octacosene
CID 87821
Dotriacont-1-ene
CID 87640

Frequently Asked Questions

What is the IUPAC name of di(hexan-3-yl)-[(E)-oct-1-enyl]borane?
The IUPAC name of di(hexan-3-yl)-[(E)-oct-1-enyl]borane (CID 12885198) is di(hexan-3-yl)-[(E)-oct-1-enyl]borane.
What is the SMILES notation for di(hexan-3-yl)-[(E)-oct-1-enyl]borane?
The canonical SMILES for di(hexan-3-yl)-[(E)-oct-1-enyl]borane is CCCCCC/C=C/B(C(CC)CCC)C(CC)CCC.
What is the InChIKey of di(hexan-3-yl)-[(E)-oct-1-enyl]borane?
The InChIKey is XLOMUHZKIZBWEK-OBGWFSINSA-N. The full InChI is InChI=1S/C20H41B/c1-6-11-12-13-14-15-18-21(19(9-4)16-7-2)20(10-5)17-8-3/h15,18-20H,6-14,16-17H2,1-5H3/b18-15+.
What are the key properties of di(hexan-3-yl)-[(E)-oct-1-enyl]borane?
di(hexan-3-yl)-[(E)-oct-1-enyl]borane has a molecular weight of 292.36 g/mol, XLogP of 7.71, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for di(hexan-3-yl)-[(E)-oct-1-enyl]borane is sourced from PubChem (CID 12885198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).