[2-bromo-1-(2-ethylhexoxy)ethyl]benzene

C16H25BrO — CID 30562

IUPAC[2-bromo-1-(2-ethylhexoxy)ethyl]benzene
SMILESCCCCC(CC)COC(CBr)c1ccccc1
InChIInChI=1S/C16H25BrO/c1-3-5-9-14(4-2)13-18-16(12-17)15-10-7-6-8-11-15/h6-8,10-11,14,16H,3-5,9,12-13H2,1-2H3
InChIKeyMJFXWVHYGDHZQJ-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.36
Rot. Bonds9

About [2-bromo-1-(2-ethylhexoxy)ethyl]benzene

[2-bromo-1-(2-ethylhexoxy)ethyl]benzene (PubChem CID 30562) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is [2-bromo-1-(2-ethylhexoxy)ethyl]benzene.

Molecular Properties

Compound Name[2-bromo-1-(2-ethylhexoxy)ethyl]benzene
PubChem CID30562
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name[2-bromo-1-(2-ethylhexoxy)ethyl]benzene
SMILESCCCCC(CC)COC(CBr)c1ccccc1
InChIInChI=1S/C16H25BrO/c1-3-5-9-14(4-2)13-18-16(12-17)15-10-7-6-8-11-15/h6-8,10-11,14,16H,3-5,9,12-13H2,1-2H3
InChIKeyMJFXWVHYGDHZQJ-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-1-(2-ethylhexoxy)ethyl]benzene?
The IUPAC name of [2-bromo-1-(2-ethylhexoxy)ethyl]benzene (CID 30562) is [2-bromo-1-(2-ethylhexoxy)ethyl]benzene.
What is the SMILES notation for [2-bromo-1-(2-ethylhexoxy)ethyl]benzene?
The canonical SMILES for [2-bromo-1-(2-ethylhexoxy)ethyl]benzene is CCCCC(CC)COC(CBr)c1ccccc1.
What is the InChIKey of [2-bromo-1-(2-ethylhexoxy)ethyl]benzene?
The InChIKey is MJFXWVHYGDHZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c1-3-5-9-14(4-2)13-18-16(12-17)15-10-7-6-8-11-15/h6-8,10-11,14,16H,3-5,9,12-13H2,1-2H3.
What are the key properties of [2-bromo-1-(2-ethylhexoxy)ethyl]benzene?
[2-bromo-1-(2-ethylhexoxy)ethyl]benzene has a molecular weight of 313.28 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-1-(2-ethylhexoxy)ethyl]benzene is sourced from PubChem (CID 30562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).