1-(2-bromodecyl)-4-methylbenzene

C17H27Br — CID 65427581

IUPAC1-(2-bromodecyl)-4-methylbenzene
SMILESCCCCCCCCC(Br)Cc1ccc(C)cc1
InChIInChI=1S/C17H27Br/c1-3-4-5-6-7-8-9-17(18)14-16-12-10-15(2)11-13-16/h10-13,17H,3-9,14H2,1-2H3
InChIKeyYIZARUHFGHMCEP-UHFFFAOYSA-N
MW311.31 g/mol
LogP6.05
Rot. Bonds9

About 1-(2-bromodecyl)-4-methylbenzene

1-(2-bromodecyl)-4-methylbenzene (PubChem CID 65427581) has the molecular formula C17H27Br and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-(2-bromodecyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2-bromodecyl)-4-methylbenzene
PubChem CID65427581
Molecular FormulaC17H27Br
Molecular Weight311.31 g/mol
Exact Mass310.13
IUPAC Name1-(2-bromodecyl)-4-methylbenzene
SMILESCCCCCCCCC(Br)Cc1ccc(C)cc1
InChIInChI=1S/C17H27Br/c1-3-4-5-6-7-8-9-17(18)14-16-12-10-15(2)11-13-16/h10-13,17H,3-9,14H2,1-2H3
InChIKeyYIZARUHFGHMCEP-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.31
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromotridecylbenzene
CID 65427778
1-[2-(bromomethyl)octyl]-4-methylbenzene
CID 66042675
1-[4-(2-bromooctyl)phenyl]ethanone
CID 70126047
1-(4-methylphenyl)octan-2-ol
CID 62607878
2-(2-bromodecyl)-1,4-dimethylbenzene
CID 65427966
2-[(4-methylphenyl)methyl]undecan-1-ol
CID 66059453
3-(2-bromoicosyl)thiophene
CID 89438780
3-(2-bromotridecyl)thiophene
CID 65428156
N-ethyl-1-(4-methylphenyl)nonan-2-amine
CID 63415851
1-(1-bromooctyl)-4-methylbenzene
CID 63437569
2-[(4-methylphenyl)methyl]heptan-1-amine
CID 62503996
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromodecyl)-4-methylbenzene?
The IUPAC name of 1-(2-bromodecyl)-4-methylbenzene (CID 65427581) is 1-(2-bromodecyl)-4-methylbenzene.
What is the SMILES notation for 1-(2-bromodecyl)-4-methylbenzene?
The canonical SMILES for 1-(2-bromodecyl)-4-methylbenzene is CCCCCCCCC(Br)Cc1ccc(C)cc1.
What is the InChIKey of 1-(2-bromodecyl)-4-methylbenzene?
The InChIKey is YIZARUHFGHMCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br/c1-3-4-5-6-7-8-9-17(18)14-16-12-10-15(2)11-13-16/h10-13,17H,3-9,14H2,1-2H3.
What are the key properties of 1-(2-bromodecyl)-4-methylbenzene?
1-(2-bromodecyl)-4-methylbenzene has a molecular weight of 311.31 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromodecyl)-4-methylbenzene is sourced from PubChem (CID 65427581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).