1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene

C22H37BrO — CID 30569

IUPAC1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene
SMILESCCCCCCc1ccc(C(CBr)OCC(CC)CCCC)cc1
InChIInChI=1S/C22H37BrO/c1-4-7-9-10-12-20-13-15-21(16-14-20)22(17-23)24-18-19(6-3)11-8-5-2/h13-16,19,22H,4-12,17-18H2,1-3H3
InChIKeyJKAKCOCHORQLRD-UHFFFAOYSA-N
MW397.44 g/mol
LogP7.48
Rot. Bonds14

About 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene

1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene (PubChem CID 30569) has the molecular formula C22H37BrO and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene
PubChem CID30569
Molecular FormulaC22H37BrO
Molecular Weight397.44 g/mol
Exact Mass396.20
IUPAC Name1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene
SMILESCCCCCCc1ccc(C(CBr)OCC(CC)CCCC)cc1
InChIInChI=1S/C22H37BrO/c1-4-7-9-10-12-20-13-15-21(16-14-20)22(17-23)24-18-19(6-3)11-8-5-2/h13-16,19,22H,4-12,17-18H2,1-3H3
InChIKeyJKAKCOCHORQLRD-UHFFFAOYSA-N
XLogP7.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 57.48
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-(2-ethylhexoxy)ethyl]-4-hexylbenzene?
The IUPAC name of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene (CID 30569) is 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene.
What is the SMILES notation for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene?
The canonical SMILES for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene is CCCCCCc1ccc(C(CBr)OCC(CC)CCCC)cc1.
What is the InChIKey of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene?
The InChIKey is JKAKCOCHORQLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrO/c1-4-7-9-10-12-20-13-15-21(16-14-20)22(17-23)24-18-19(6-3)11-8-5-2/h13-16,19,22H,4-12,17-18H2,1-3H3.
What are the key properties of 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene?
1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene has a molecular weight of 397.44 g/mol, XLogP of 7.48, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(2-ethylhexoxy)ethyl]-4-hexylbenzene is sourced from PubChem (CID 30569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).