bis(2-methylpropyl)-[(E)-oct-1-enyl]borane

C16H33B — CID 134903599

IUPACbis(2-methylpropyl)-[(E)-oct-1-enyl]borane
SMILESCCCCCC/C=C/B(CC(C)C)CC(C)C
InChIInChI=1S/C16H33B/c1-6-7-8-9-10-11-12-17(13-15(2)3)14-16(4)5/h11-12,15-16H,6-10,13-14H2,1-5H3/b12-11+
InChIKeyQSBMCAWFXPJCNB-VAWYXSNFSA-N
MW236.25 g/mol
LogP5.86
Rot. Bonds10

About bis(2-methylpropyl)-[(E)-oct-1-enyl]borane

bis(2-methylpropyl)-[(E)-oct-1-enyl]borane (PubChem CID 134903599) has the molecular formula C16H33B and a molecular weight of 236.25 g/mol. Its IUPAC name is bis(2-methylpropyl)-[(E)-oct-1-enyl]borane.

Molecular Properties

Compound Namebis(2-methylpropyl)-[(E)-oct-1-enyl]borane
PubChem CID134903599
Molecular FormulaC16H33B
Molecular Weight236.25 g/mol
Exact Mass236.27
IUPAC Namebis(2-methylpropyl)-[(E)-oct-1-enyl]borane
SMILESCCCCCC/C=C/B(CC(C)C)CC(C)C
InChIInChI=1S/C16H33B/c1-6-7-8-9-10-11-12-17(13-15(2)3)14-16(4)5/h11-12,15-16H,6-10,13-14H2,1-5H3/b12-11+
InChIKeyQSBMCAWFXPJCNB-VAWYXSNFSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.25
LogP ≤ 55.86
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'}

Analyze bis(2-methylpropyl)-[(E)-oct-1-enyl]borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Octene, dimer
CID 177274
Dec-1-ene;4-methylpent-1-ene
CID 141624157
bis(1,2-dimethylpropyl)[(1E)-1-octenyl]borane
CID 11821482
Diisobutyl-e-octenyl-aluminum
CID 16687656
Bis(2-methylpropyl)-1-octenylaluminum
CID 73308429
4-Methylpent-1-ene;octadec-1-ene
CID 141574665
Ethene;hex-1-ene;oct-1-ene
CID 161087032
(Hex-1-en-1-yl)bis(3-methylbutan-2-yl)borane
CID 71364285
[(E)-hex-1-enyl]-bis(3-methylbutan-2-yl)borane
CID 11085766
bis(1,2-dimethylpropyl)[(1Z)-1-hexenyl]borane
CID 12427704
dihexyl-[(E)-oct-1-enyl]borane
CID 12885182
di(hexan-3-yl)-[(E)-oct-1-enyl]borane
CID 12885198

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl)-[(E)-oct-1-enyl]borane?
The IUPAC name of bis(2-methylpropyl)-[(E)-oct-1-enyl]borane (CID 134903599) is bis(2-methylpropyl)-[(E)-oct-1-enyl]borane.
What is the SMILES notation for bis(2-methylpropyl)-[(E)-oct-1-enyl]borane?
The canonical SMILES for bis(2-methylpropyl)-[(E)-oct-1-enyl]borane is CCCCCC/C=C/B(CC(C)C)CC(C)C.
What is the InChIKey of bis(2-methylpropyl)-[(E)-oct-1-enyl]borane?
The InChIKey is QSBMCAWFXPJCNB-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H33B/c1-6-7-8-9-10-11-12-17(13-15(2)3)14-16(4)5/h11-12,15-16H,6-10,13-14H2,1-5H3/b12-11+.
What are the key properties of bis(2-methylpropyl)-[(E)-oct-1-enyl]borane?
bis(2-methylpropyl)-[(E)-oct-1-enyl]borane has a molecular weight of 236.25 g/mol, XLogP of 5.86, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl)-[(E)-oct-1-enyl]borane is sourced from PubChem (CID 134903599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).