bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane

C25H50BBr — CID 135048139

IUPACbromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane
SMILESCCCCCCB(Br)CC(CCCC)=C(CCCCCC)CCCCCC
InChIInChI=1S/C25H50BBr/c1-5-9-13-16-20-24(21-17-14-10-6-2)25(19-12-8-4)23-26(27)22-18-15-11-7-3/h5-23H2,1-4H3
InChIKeyJEPRTVOBXIRKLC-UHFFFAOYSA-N
MW441.39 g/mol
LogP10.38
Rot. Bonds20

About bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane

bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane (PubChem CID 135048139) has the molecular formula C25H50BBr and a molecular weight of 441.39 g/mol. Its IUPAC name is bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane.

Molecular Properties

Compound Namebromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane
PubChem CID135048139
Molecular FormulaC25H50BBr
Molecular Weight441.39 g/mol
Exact Mass440.32
IUPAC Namebromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane
SMILESCCCCCCB(Br)CC(CCCC)=C(CCCCCC)CCCCCC
InChIInChI=1S/C25H50BBr/c1-5-9-13-16-20-24(21-17-14-10-6-2)25(19-12-8-4)23-26(27)22-18-15-11-7-3/h5-23H2,1-4H3
InChIKeyJEPRTVOBXIRKLC-UHFFFAOYSA-N
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.39
LogP ≤ 510.38
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane?
The IUPAC name of bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane (CID 135048139) is bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane.
What is the SMILES notation for bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane?
The canonical SMILES for bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane is CCCCCCB(Br)CC(CCCC)=C(CCCCCC)CCCCCC.
What is the InChIKey of bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane?
The InChIKey is JEPRTVOBXIRKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50BBr/c1-5-9-13-16-20-24(21-17-14-10-6-2)25(19-12-8-4)23-26(27)22-18-15-11-7-3/h5-23H2,1-4H3.
What are the key properties of bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane?
bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane has a molecular weight of 441.39 g/mol, XLogP of 10.38, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane is sourced from PubChem (CID 135048139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).