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

C17H25BrO — CID 30571

IUPAC1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene
SMILESCCCCOC(CBr)c1ccc(C2CCCC2)cc1
InChIInChI=1S/C17H25BrO/c1-2-3-12-19-17(13-18)16-10-8-15(9-11-16)14-6-4-5-7-14/h8-11,14,17H,2-7,12-13H2,1H3
InChIKeyIOUWQAOZAPRBBY-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.60
Rot. Bonds7

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

1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene (PubChem CID 30571) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene
PubChem CID30571
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene
SMILESCCCCOC(CBr)c1ccc(C2CCCC2)cc1
InChIInChI=1S/C17H25BrO/c1-2-3-12-19-17(13-18)16-10-8-15(9-11-16)14-6-4-5-7-14/h8-11,14,17H,2-7,12-13H2,1H3
InChIKeyIOUWQAOZAPRBBY-UHFFFAOYSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.60
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene?
The IUPAC name of 1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene (CID 30571) is 1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene.
What is the SMILES notation for 1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene?
The canonical SMILES for 1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene is CCCCOC(CBr)c1ccc(C2CCCC2)cc1.
What is the InChIKey of 1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene?
The InChIKey is IOUWQAOZAPRBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-2-3-12-19-17(13-18)16-10-8-15(9-11-16)14-6-4-5-7-14/h8-11,14,17H,2-7,12-13H2,1H3.
What are the key properties of 1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene?
1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene has a molecular weight of 325.29 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-butoxyethyl)-4-cyclopentylbenzene is sourced from PubChem (CID 30571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).