1-bromo-1-ethoxyhexane

C8H17BrO — CID 19753610

IUPAC1-bromo-1-ethoxyhexane
SMILESCCCCCC(Br)OCC
InChIInChI=1S/C8H17BrO/c1-3-5-6-7-8(9)10-4-2/h8H,3-7H2,1-2H3
InChIKeyYIQDJBQJYMONCA-UHFFFAOYSA-N
MW209.13 g/mol
LogP3.32
Rot. Bonds6

About 1-bromo-1-ethoxyhexane

1-bromo-1-ethoxyhexane (PubChem CID 19753610) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-bromo-1-ethoxyhexane.

Molecular Properties

Compound Name1-bromo-1-ethoxyhexane
PubChem CID19753610
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name1-bromo-1-ethoxyhexane
SMILESCCCCCC(Br)OCC
InChIInChI=1S/C8H17BrO/c1-3-5-6-7-8(9)10-4-2/h8H,3-7H2,1-2H3
InChIKeyYIQDJBQJYMONCA-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 53.32
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-bromo-1-ethoxyhexane?
The IUPAC name of 1-bromo-1-ethoxyhexane (CID 19753610) is 1-bromo-1-ethoxyhexane.
What is the SMILES notation for 1-bromo-1-ethoxyhexane?
The canonical SMILES for 1-bromo-1-ethoxyhexane is CCCCCC(Br)OCC.
What is the InChIKey of 1-bromo-1-ethoxyhexane?
The InChIKey is YIQDJBQJYMONCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO/c1-3-5-6-7-8(9)10-4-2/h8H,3-7H2,1-2H3.
What are the key properties of 1-bromo-1-ethoxyhexane?
1-bromo-1-ethoxyhexane has a molecular weight of 209.13 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-ethoxyhexane is sourced from PubChem (CID 19753610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).