1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene

C18H29Br — CID 63443331

IUPAC1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene
SMILESCC(CC(Br)c1ccc(C(C)C)cc1)CC(C)(C)C
InChIInChI=1S/C18H29Br/c1-13(2)15-7-9-16(10-8-15)17(19)11-14(3)12-18(4,5)6/h7-10,13-14,17H,11-12H2,1-6H3
InChIKeyVAZFIAIUUUSDLX-UHFFFAOYSA-N
MW325.33 g/mol
LogP6.71
Rot. Bonds5

About 1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene

1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene (PubChem CID 63443331) has the molecular formula C18H29Br and a molecular weight of 325.33 g/mol. Its IUPAC name is 1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene
PubChem CID63443331
Molecular FormulaC18H29Br
Molecular Weight325.33 g/mol
Exact Mass324.15
IUPAC Name1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene
SMILESCC(CC(Br)c1ccc(C(C)C)cc1)CC(C)(C)C
InChIInChI=1S/C18H29Br/c1-13(2)15-7-9-16(10-8-15)17(19)11-14(3)12-18(4,5)6/h7-10,13-14,17H,11-12H2,1-6H3
InChIKeyVAZFIAIUUUSDLX-UHFFFAOYSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.33
LogP ≤ 56.71
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

1-(1-bromo-3,5,5-trimethylhexyl)-4-tert-butylbenzene
CID 63439885
2-bromo-4-(1-bromo-3,5,5-trimethylhexyl)-1-methoxybenzene
CID 55197779
4,6,6-trimethyl-1-(4-propan-2-ylphenyl)heptan-2-amine
CID 115844097
1-(2,2-dimethylpropyl)-4-propan-2-ylbenzene;methane
CID 166076943
1-(1-bromo-3,5,5-trimethylhexyl)-2-chloro-4,5-difluorobenzene
CID 107477589
1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
CID 94675608
4,4-dimethyl-1-(4-propan-2-ylphenyl)-N-propylpentan-2-amine
CID 63889827
2-(4,4-dimethylpentan-2-yl)-5-propan-2-ylpyridine
CID 157318275
1-(1-bromo-3-methylbutyl)-4-(2-methylbutan-2-yl)benzene
CID 66260360
1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
CID 63439847
N-ethyl-3,5,5-trimethyl-1-(4-methylphenyl)hexan-1-amine
CID 43489288
1-bromo-2-(1-bromo-3,5,5-trimethylhexyl)-4,5-dimethoxybenzene
CID 63440778

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene (CID 63443331) is 1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene is CC(CC(Br)c1ccc(C(C)C)cc1)CC(C)(C)C.
What is the InChIKey of 1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene?
The InChIKey is VAZFIAIUUUSDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Br/c1-13(2)15-7-9-16(10-8-15)17(19)11-14(3)12-18(4,5)6/h7-10,13-14,17H,11-12H2,1-6H3.
What are the key properties of 1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene?
1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene has a molecular weight of 325.33 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3,5,5-trimethylhexyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 63443331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).