bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane

C33H66BBr — CID 135048162

IUPACbromo-(2-hexyl-3-octylundec-2-enyl)-octylborane
SMILESCCCCCCCCB(Br)CC(CCCCCC)=C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C33H66BBr/c1-5-9-13-17-20-24-27-32(28-25-21-18-14-10-6-2)33(29-23-16-12-8-4)31-34(35)30-26-22-19-15-11-7-3/h5-31H2,1-4H3
InChIKeyCQJWFJZZIIPWAG-UHFFFAOYSA-N
MW553.61 g/mol
LogP13.50
Rot. Bonds28

About bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane

bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane (PubChem CID 135048162) has the molecular formula C33H66BBr and a molecular weight of 553.61 g/mol. Its IUPAC name is bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane.

Molecular Properties

Compound Namebromo-(2-hexyl-3-octylundec-2-enyl)-octylborane
PubChem CID135048162
Molecular FormulaC33H66BBr
Molecular Weight553.61 g/mol
Exact Mass552.44
IUPAC Namebromo-(2-hexyl-3-octylundec-2-enyl)-octylborane
SMILESCCCCCCCCB(Br)CC(CCCCCC)=C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C33H66BBr/c1-5-9-13-17-20-24-27-32(28-25-21-18-14-10-6-2)33(29-23-16-12-8-4)31-34(35)30-26-22-19-15-11-7-3/h5-31H2,1-4H3
InChIKeyCQJWFJZZIIPWAG-UHFFFAOYSA-N
XLogP13.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 513.50
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-hexyl-3-octylundec-2-enyl)-octylborane 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

[(2S,5R)-5-diethylboranyl-2,5-diethyl-1,1-dimethyl-3,4-dioctylstannol-2-yl]-diethylborane
CID 134906397
Bromo-(2-butyl-3-octylundec-2-enyl)-octylborane
CID 135048100
Bromo-(2-butyl-3-hexylnon-2-enyl)-hexylborane
CID 135048139
Bromo-(2,3-dihexylnon-2-enyl)-hexylborane
CID 135048551
17,18-Dihexadecyltetratriacont-17-ene
CID 20097938
13-Dodecyl-14-methylhexacos-13-ene
CID 53958582
13,14-Didodecylhexacos-13-ene
CID 87776035
11,12-Didecyldocos-11-ene
CID 88831599
13-Decyl-14-dodecylhexacos-13-ene
CID 173432850
CID 173474578
CID 173474578
9,10-Dimethylhentriacont-9-ene
CID 175837565
9,10-Dioctyloctadec-9-ene
CID 10814462

Frequently Asked Questions

What is the IUPAC name of bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane?
The IUPAC name of bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane (CID 135048162) is bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane.
What is the SMILES notation for bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane?
The canonical SMILES for bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane is CCCCCCCCB(Br)CC(CCCCCC)=C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane?
The InChIKey is CQJWFJZZIIPWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66BBr/c1-5-9-13-17-20-24-27-32(28-25-21-18-14-10-6-2)33(29-23-16-12-8-4)31-34(35)30-26-22-19-15-11-7-3/h5-31H2,1-4H3.
What are the key properties of bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane?
bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane has a molecular weight of 553.61 g/mol, XLogP of 13.50, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(2-hexyl-3-octylundec-2-enyl)-octylborane is sourced from PubChem (CID 135048162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).