bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane

C14H26BBr2Cl — CID 134903812

IUPACbromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane
SMILESCCCCCCB(Br)/C(Cl)=C(\Br)CCCCCC
InChIInChI=1S/C14H26BBr2Cl/c1-3-5-7-9-11-13(16)14(18)15(17)12-10-8-6-4-2/h3-12H2,1-2H3/b14-13+
InChIKeyYFEYGHPBSOALRC-BUHFOSPRSA-N
MW400.44 g/mol
LogP7.31
Rot. Bonds11

About bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane

bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane (PubChem CID 134903812) has the molecular formula C14H26BBr2Cl and a molecular weight of 400.44 g/mol. Its IUPAC name is bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane.

Molecular Properties

Compound Namebromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane
PubChem CID134903812
Molecular FormulaC14H26BBr2Cl
Molecular Weight400.44 g/mol
Exact Mass398.02
IUPAC Namebromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane
SMILESCCCCCCB(Br)/C(Cl)=C(\Br)CCCCCC
InChIInChI=1S/C14H26BBr2Cl/c1-3-5-7-9-11-13(16)14(18)15(17)12-10-8-6-4-2/h3-12H2,1-2H3/b14-13+
InChIKeyYFEYGHPBSOALRC-BUHFOSPRSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 57.31
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

2-bromooct-1-ene-1,1-diol
CID 118275570
decane;hypochlorous acid
CID 88775425
19,20-dichlorooctatriacont-19-ene
CID 141390822
(13E,15E)-13,16-dibromooctacosa-13,15-diene
CID 101467578
(E)-5-bromo-6-chlorodec-5-ene
CID 175317837
hexane;hypochlorous acid
CID 88775298
bromo-(2-butyl-3-octylundec-2-enyl)-octylborane
CID 135048100
bromo(dipentyl)borane
CID 12703134
hexadecanoyl bromide
CID 10041615
nonanethioyl chloride
CID 54550885
nonadecanoyl chloride
CID 4250939
2-bromotetradec-1-ene
CID 2757183

Frequently Asked Questions

What is the IUPAC name of bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane?
The IUPAC name of bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane (CID 134903812) is bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane.
What is the SMILES notation for bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane?
The canonical SMILES for bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane is CCCCCCB(Br)/C(Cl)=C(\Br)CCCCCC.
What is the InChIKey of bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane?
The InChIKey is YFEYGHPBSOALRC-BUHFOSPRSA-N. The full InChI is InChI=1S/C14H26BBr2Cl/c1-3-5-7-9-11-13(16)14(18)15(17)12-10-8-6-4-2/h3-12H2,1-2H3/b14-13+.
What are the key properties of bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane?
bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane has a molecular weight of 400.44 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[(E)-2-bromo-1-chlorooct-1-enyl]-hexylborane is sourced from PubChem (CID 134903812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).