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

C31H62BBr — CID 135048100

IUPACbromo-(2-butyl-3-octylundec-2-enyl)-octylborane
SMILESCCCCCCCCB(Br)CC(CCCC)=C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C31H62BBr/c1-5-9-13-16-19-22-26-30(27-23-20-17-14-10-6-2)31(25-12-8-4)29-32(33)28-24-21-18-15-11-7-3/h5-29H2,1-4H3
InChIKeyYFRXGOWYIKLWRE-UHFFFAOYSA-N
MW525.55 g/mol
LogP12.72
Rot. Bonds26

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

bromo-(2-butyl-3-octylundec-2-enyl)-octylborane (PubChem CID 135048100) has the molecular formula C31H62BBr and a molecular weight of 525.55 g/mol. Its IUPAC name is bromo-(2-butyl-3-octylundec-2-enyl)-octylborane.

Molecular Properties

Compound Namebromo-(2-butyl-3-octylundec-2-enyl)-octylborane
PubChem CID135048100
Molecular FormulaC31H62BBr
Molecular Weight525.55 g/mol
Exact Mass524.41
IUPAC Namebromo-(2-butyl-3-octylundec-2-enyl)-octylborane
SMILESCCCCCCCCB(Br)CC(CCCC)=C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C31H62BBr/c1-5-9-13-16-19-22-26-30(27-23-20-17-14-10-6-2)31(25-12-8-4)29-32(33)28-24-21-18-15-11-7-3/h5-29H2,1-4H3
InChIKeyYFRXGOWYIKLWRE-UHFFFAOYSA-N
XLogP12.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 512.72
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'}

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Related Compounds

5,6-dibutyltetradec-5-ene
CID 19866346
9,10-dioctyloctadec-9-ene
CID 10814462
bromo(dipentyl)borane
CID 12703134
6-butyl-7-ethyltetradec-6-ene
CID 57142303
10-butyl-11-ethyldocos-10-ene
CID 57219160
2-bromotetradec-1-ene
CID 2757183
dodecan-5-one
CID 29771
bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane
CID 134903812
methanediol;nonane
CID 159588378
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
henicos-1-en-2-ol
CID 90735098

Frequently Asked Questions

What is the IUPAC name of bromo-(2-butyl-3-octylundec-2-enyl)-octylborane?
The IUPAC name of bromo-(2-butyl-3-octylundec-2-enyl)-octylborane (CID 135048100) is bromo-(2-butyl-3-octylundec-2-enyl)-octylborane.
What is the SMILES notation for bromo-(2-butyl-3-octylundec-2-enyl)-octylborane?
The canonical SMILES for bromo-(2-butyl-3-octylundec-2-enyl)-octylborane is CCCCCCCCB(Br)CC(CCCC)=C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of bromo-(2-butyl-3-octylundec-2-enyl)-octylborane?
The InChIKey is YFRXGOWYIKLWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62BBr/c1-5-9-13-16-19-22-26-30(27-23-20-17-14-10-6-2)31(25-12-8-4)29-32(33)28-24-21-18-15-11-7-3/h5-29H2,1-4H3.
What are the key properties of bromo-(2-butyl-3-octylundec-2-enyl)-octylborane?
bromo-(2-butyl-3-octylundec-2-enyl)-octylborane has a molecular weight of 525.55 g/mol, XLogP of 12.72, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(2-butyl-3-octylundec-2-enyl)-octylborane is sourced from PubChem (CID 135048100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).