1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene

C21H33BrO — CID 30573

IUPAC1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene
SMILESCCCCCCCCOC(CBr)c1ccc(C2CCCC2)cc1
InChIInChI=1S/C21H33BrO/c1-2-3-4-5-6-9-16-23-21(17-22)20-14-12-19(13-15-20)18-10-7-8-11-18/h12-15,18,21H,2-11,16-17H2,1H3
InChIKeyXMQUNVBBVDFHCX-UHFFFAOYSA-N
MW381.40 g/mol
LogP7.16
Rot. Bonds11

About 1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene

1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene (PubChem CID 30573) has the molecular formula C21H33BrO and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene
PubChem CID30573
Molecular FormulaC21H33BrO
Molecular Weight381.40 g/mol
Exact Mass380.17
IUPAC Name1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene
SMILESCCCCCCCCOC(CBr)c1ccc(C2CCCC2)cc1
InChIInChI=1S/C21H33BrO/c1-2-3-4-5-6-9-16-23-21(17-22)20-14-12-19(13-15-20)18-10-7-8-11-18/h12-15,18,21H,2-11,16-17H2,1H3
InChIKeyXMQUNVBBVDFHCX-UHFFFAOYSA-N
XLogP7.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-1-octoxyethyl)-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-octoxyethyl)-4-cyclopentylbenzene?
The IUPAC name of 1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene (CID 30573) is 1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene.
What is the SMILES notation for 1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene?
The canonical SMILES for 1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene is CCCCCCCCOC(CBr)c1ccc(C2CCCC2)cc1.
What is the InChIKey of 1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene?
The InChIKey is XMQUNVBBVDFHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrO/c1-2-3-4-5-6-9-16-23-21(17-22)20-14-12-19(13-15-20)18-10-7-8-11-18/h12-15,18,21H,2-11,16-17H2,1H3.
What are the key properties of 1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene?
1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene has a molecular weight of 381.40 g/mol, XLogP of 7.16, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-octoxyethyl)-4-cyclopentylbenzene is sourced from PubChem (CID 30573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).