dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane

C11H17BBr2 — CID 134978680

IUPACdibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane
SMILESCCCCC1=C(B(Br)Br)CC=C(C)C1
InChIInChI=1S/C11H17BBr2/c1-3-4-5-10-8-9(2)6-7-11(10)12(13)14/h6H,3-5,7-8H2,1-2H3
InChIKeyGQGFLGZSQRIAMO-UHFFFAOYSA-N
MW319.88 g/mol
LogP5.03
Rot. Bonds4

About dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane

dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane (PubChem CID 134978680) has the molecular formula C11H17BBr2 and a molecular weight of 319.88 g/mol. Its IUPAC name is dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane.

Molecular Properties

Compound Namedibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane
PubChem CID134978680
Molecular FormulaC11H17BBr2
Molecular Weight319.88 g/mol
Exact Mass317.98
IUPAC Namedibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane
SMILESCCCCC1=C(B(Br)Br)CC=C(C)C1
InChIInChI=1S/C11H17BBr2/c1-3-4-5-10-8-9(2)6-7-11(10)12(13)14/h6H,3-5,7-8H2,1-2H3
InChIKeyGQGFLGZSQRIAMO-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.88
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-ethyl-3-methylcyclopenta-1,3-diene
CID 139667512
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
1-butyl-2-methylcyclopenta-1,3-diene
CID 11252040
1-butyl-2-hexylcyclopropene
CID 134897823
1,2,3,4-tetrabutylcyclopenta-1,3-diene
CID 14094225
bis(1-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+);dichloride
CID 159165203
1,2-diheptylcyclopropene
CID 557048
1-bromo-2-nonylcyclopropene
CID 22621660
1,3,5-tributyl-2,4,6-triethylbenzene
CID 10925571
1-pentylcyclopropene
CID 159067584
bis(3-butyl-1-methylcyclopenta-1,3-diene);vanadium(2+)
CID 173204075
bis(1-butyl-3-methylcyclopenta-1,3-diene);vanadium;trichloride
CID 173225707

Frequently Asked Questions

What is the IUPAC name of dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane?
The IUPAC name of dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane (CID 134978680) is dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane.
What is the SMILES notation for dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane?
The canonical SMILES for dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane is CCCCC1=C(B(Br)Br)CC=C(C)C1.
What is the InChIKey of dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane?
The InChIKey is GQGFLGZSQRIAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BBr2/c1-3-4-5-10-8-9(2)6-7-11(10)12(13)14/h6H,3-5,7-8H2,1-2H3.
What are the key properties of dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane?
dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane has a molecular weight of 319.88 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibromo-(2-butyl-4-methylcyclohexa-1,4-dien-1-yl)borane is sourced from PubChem (CID 134978680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).