1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene

C18H29Br — CID 64509236

IUPAC1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(CCCC(Br)C(C)(C)C)cc1
InChIInChI=1S/C18H29Br/c1-17(2,3)15-12-10-14(11-13-15)8-7-9-16(19)18(4,5)6/h10-13,16H,7-9H2,1-6H3
InChIKeyUBVIJJNZNLJGRY-UHFFFAOYSA-N
MW325.33 g/mol
LogP6.12
Rot. Bonds4

About 1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene

1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene (PubChem CID 64509236) has the molecular formula C18H29Br and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene.

Molecular Properties

Compound Name1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene
PubChem CID64509236
Molecular FormulaC18H29Br
Molecular Weight325.33 g/mol
Exact Mass324.15
IUPAC Name1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(CCCC(Br)C(C)(C)C)cc1
InChIInChI=1S/C18H29Br/c1-17(2,3)15-12-10-14(11-13-15)8-7-9-16(19)18(4,5)6/h10-13,16H,7-9H2,1-6H3
InChIKeyUBVIJJNZNLJGRY-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.33
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-(4-tert-butylphenyl)-2-methylhexan-3-amine
CID 64504626
1-(3-bromo-4,4-dimethylpentyl)-4-chlorobenzene
CID 63470847
4-(4-tert-butylphenyl)-1-phenylbutan-1-ol
CID 64513068
4-(4-bromo-5,5-dimethylhexyl)pyridin-2-amine
CID 64507434
1-tert-butyl-4-undecylbenzene
CID 162402478
N-[3-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
4-(4-tert-butylphenyl)-2-methylbutan-1-ol
CID 64666507
1-butyl-4-methylbenzene;1-tert-butyl-4-methylbenzene;ethane
CID 164906830
1-tert-butyl-4-(4-chloro-3-methylbutyl)benzene
CID 64665458
4-(4-tert-butylphenyl)butanamide
CID 20619639
4-(4-tert-butylphenyl)-N,N-dimethylbutan-2-amine
CID 19885160
N'-[3-[1,7-bis(4-tert-butylphenyl)heptan-4-ylamino]propyl]propane-1,3-diamine
CID 90674858

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene?
The IUPAC name of 1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene (CID 64509236) is 1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene.
What is the SMILES notation for 1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene?
The canonical SMILES for 1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene is CC(C)(C)c1ccc(CCCC(Br)C(C)(C)C)cc1.
What is the InChIKey of 1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene?
The InChIKey is UBVIJJNZNLJGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Br/c1-17(2,3)15-12-10-14(11-13-15)8-7-9-16(19)18(4,5)6/h10-13,16H,7-9H2,1-6H3.
What are the key properties of 1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene?
1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene has a molecular weight of 325.33 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5,5-dimethylhexyl)-4-tert-butylbenzene is sourced from PubChem (CID 64509236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).