1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene

C25H41Br — CID 118583259

IUPAC1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene
SMILESCC(C)(CC=CCBr)CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C25H41Br/c1-22(2,3)19-15-20(23(4,5)6)17-21(16-19)25(9,10)18-24(7,8)13-11-12-14-26/h11-12,15-17H,13-14,18H2,1-10H3
InChIKeyBNUQWZGLTHMSLL-UHFFFAOYSA-N
MW421.51 g/mol
LogP8.32
Rot. Bonds6

About 1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene

1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene (PubChem CID 118583259) has the molecular formula C25H41Br and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene.

Molecular Properties

Compound Name1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene
PubChem CID118583259
Molecular FormulaC25H41Br
Molecular Weight421.51 g/mol
Exact Mass420.24
IUPAC Name1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene
SMILESCC(C)(CC=CCBr)CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C25H41Br/c1-22(2,3)19-15-20(23(4,5)6)17-21(16-19)25(9,10)18-24(7,8)13-11-12-14-26/h11-12,15-17H,13-14,18H2,1-10H3
InChIKeyBNUQWZGLTHMSLL-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-ditert-butyl-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 19017896
3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane
CID 176698481
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
1,3-ditert-butyl-5-(2-methylbutan-2-yl)benzene
CID 123729518
1-tert-butyl-3-[[3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)benzene
CID 22166102
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
1-bromo-5,5,7,7-tetramethyloct-2-ene;methane;methanediamine;N'-(5,5,7,7-tetramethyloct-2-enyl)methanediamine
CID 161199994
1-(3-bromoprop-1-enyl)-4-tert-butylbenzene
CID 79323485
3,5-ditert-butylphenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 70461852
(2,4,4,6-tetramethyl-6-phenylheptan-2-yl)benzene
CID 164800464
bis(3,5-ditert-butylphenyl)phosphane
CID 4191558
1,3-ditert-butyl-5-[2-(3,5-ditert-butylphenyl)ethenyl]benzene
CID 4625492

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene?
The IUPAC name of 1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene (CID 118583259) is 1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene.
What is the SMILES notation for 1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene?
The canonical SMILES for 1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene is CC(C)(CC=CCBr)CC(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene?
The InChIKey is BNUQWZGLTHMSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41Br/c1-22(2,3)19-15-20(23(4,5)6)17-21(16-19)25(9,10)18-24(7,8)13-11-12-14-26/h11-12,15-17H,13-14,18H2,1-10H3.
What are the key properties of 1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene?
1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene has a molecular weight of 421.51 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-2,4,4-trimethyloct-6-en-2-yl)-3,5-ditert-butylbenzene is sourced from PubChem (CID 118583259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).