1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene

C21H33BrO — CID 30574

IUPAC1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene
SMILESCCCCC(CC)COC(CBr)c1ccc(C2CCCC2)cc1
InChIInChI=1S/C21H33BrO/c1-3-5-8-17(4-2)16-23-21(15-22)20-13-11-19(12-14-20)18-9-6-7-10-18/h11-14,17-18,21H,3-10,15-16H2,1-2H3
InChIKeyBHVWTVKOTBMWHO-UHFFFAOYSA-N
MW381.40 g/mol
LogP7.01
Rot. Bonds10

About 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene

1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene (PubChem CID 30574) has the molecular formula C21H33BrO and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene
PubChem CID30574
Molecular FormulaC21H33BrO
Molecular Weight381.40 g/mol
Exact Mass380.17
IUPAC Name1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene
SMILESCCCCC(CC)COC(CBr)c1ccc(C2CCCC2)cc1
InChIInChI=1S/C21H33BrO/c1-3-5-8-17(4-2)16-23-21(15-22)20-13-11-19(12-14-20)18-9-6-7-10-18/h11-14,17-18,21H,3-10,15-16H2,1-2H3
InChIKeyBHVWTVKOTBMWHO-UHFFFAOYSA-N
XLogP7.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene?
The IUPAC name of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene (CID 30574) is 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene?
The canonical SMILES for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene is CCCCC(CC)COC(CBr)c1ccc(C2CCCC2)cc1.
What is the InChIKey of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene?
The InChIKey is BHVWTVKOTBMWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrO/c1-3-5-8-17(4-2)16-23-21(15-22)20-13-11-19(12-14-20)18-9-6-7-10-18/h11-14,17-18,21H,3-10,15-16H2,1-2H3.
What are the key properties of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene?
1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene has a molecular weight of 381.40 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-cyclopentylbenzene is sourced from PubChem (CID 30574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).