1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene

C20H33BrO — CID 30568

IUPAC1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene
SMILESCCCCCCCCOC(CBr)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H33BrO/c1-5-6-7-8-9-10-15-22-19(16-21)17-11-13-18(14-12-17)20(2,3)4/h11-14,19H,5-10,15-16H2,1-4H3
InChIKeyBRTMPQQLYHLSIL-UHFFFAOYSA-N
MW369.39 g/mol
LogP6.80
Rot. Bonds10

About 1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene

1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene (PubChem CID 30568) has the molecular formula C20H33BrO and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene
PubChem CID30568
Molecular FormulaC20H33BrO
Molecular Weight369.39 g/mol
Exact Mass368.17
IUPAC Name1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene
SMILESCCCCCCCCOC(CBr)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H33BrO/c1-5-6-7-8-9-10-15-22-19(16-21)17-11-13-18(14-12-17)20(2,3)4/h11-14,19H,5-10,15-16H2,1-4H3
InChIKeyBRTMPQQLYHLSIL-UHFFFAOYSA-N
XLogP6.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 56.80
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-tert-butylbenzene?
The IUPAC name of 1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene (CID 30568) is 1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene.
What is the SMILES notation for 1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene?
The canonical SMILES for 1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene is CCCCCCCCOC(CBr)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene?
The InChIKey is BRTMPQQLYHLSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrO/c1-5-6-7-8-9-10-15-22-19(16-21)17-11-13-18(14-12-17)20(2,3)4/h11-14,19H,5-10,15-16H2,1-4H3.
What are the key properties of 1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene?
1-(2-bromo-1-octoxyethyl)-4-tert-butylbenzene has a molecular weight of 369.39 g/mol, XLogP of 6.80, 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-octoxyethyl)-4-tert-butylbenzene is sourced from PubChem (CID 30568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).