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

C22H35BrO — CID 30577

IUPAC1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene
SMILESCCCCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H35BrO/c1-2-3-4-5-6-10-17-24-22(18-23)21-15-13-20(14-16-21)19-11-8-7-9-12-19/h13-16,19,22H,2-12,17-18H2,1H3
InChIKeyAGOPOGYONHCVPM-UHFFFAOYSA-N
MW395.43 g/mol
LogP7.55
Rot. Bonds11

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

1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene (PubChem CID 30577) has the molecular formula C22H35BrO and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene
PubChem CID30577
Molecular FormulaC22H35BrO
Molecular Weight395.43 g/mol
Exact Mass394.19
IUPAC Name1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene
SMILESCCCCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C22H35BrO/c1-2-3-4-5-6-10-17-24-22(18-23)21-15-13-20(14-16-21)19-11-8-7-9-12-19/h13-16,19,22H,2-12,17-18H2,1H3
InChIKeyAGOPOGYONHCVPM-UHFFFAOYSA-N
XLogP7.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 57.55
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-octoxyethyl)-4-cyclohexylbenzene?
The IUPAC name of 1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene (CID 30577) is 1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene.
What is the SMILES notation for 1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene?
The canonical SMILES for 1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene is CCCCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene?
The InChIKey is AGOPOGYONHCVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrO/c1-2-3-4-5-6-10-17-24-22(18-23)21-15-13-20(14-16-21)19-11-8-7-9-12-19/h13-16,19,22H,2-12,17-18H2,1H3.
What are the key properties of 1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene?
1-(2-bromo-1-octoxyethyl)-4-cyclohexylbenzene has a molecular weight of 395.43 g/mol, XLogP of 7.55, 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-cyclohexylbenzene is sourced from PubChem (CID 30577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).