1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene

C19H29BrO — CID 30575

IUPAC1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene
SMILESCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H29BrO/c1-2-3-7-14-21-19(15-20)18-12-10-17(11-13-18)16-8-5-4-6-9-16/h10-13,16,19H,2-9,14-15H2,1H3
InChIKeySSJKEEXKEAHLTD-UHFFFAOYSA-N
MW353.34 g/mol
LogP6.38
Rot. Bonds8

About 1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene

1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene (PubChem CID 30575) has the molecular formula C19H29BrO and a molecular weight of 353.34 g/mol. Its IUPAC name is 1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene
PubChem CID30575
Molecular FormulaC19H29BrO
Molecular Weight353.34 g/mol
Exact Mass352.14
IUPAC Name1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene
SMILESCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C19H29BrO/c1-2-3-7-14-21-19(15-20)18-12-10-17(11-13-18)16-8-5-4-6-9-16/h10-13,16,19H,2-9,14-15H2,1H3
InChIKeySSJKEEXKEAHLTD-UHFFFAOYSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.34
LogP ≤ 56.38
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-pentoxyethyl)-4-cyclohexylbenzene?
The IUPAC name of 1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene (CID 30575) is 1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene.
What is the SMILES notation for 1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene?
The canonical SMILES for 1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene is CCCCCOC(CBr)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene?
The InChIKey is SSJKEEXKEAHLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrO/c1-2-3-7-14-21-19(15-20)18-12-10-17(11-13-18)16-8-5-4-6-9-16/h10-13,16,19H,2-9,14-15H2,1H3.
What are the key properties of 1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene?
1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene has a molecular weight of 353.34 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-pentoxyethyl)-4-cyclohexylbenzene is sourced from PubChem (CID 30575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).