1,4-dibromo-2-ethoxypentane

C7H14Br2O — CID 44720271

IUPAC1,4-dibromo-2-ethoxypentane
SMILESCCOC(CBr)CC(C)Br
InChIInChI=1S/C7H14Br2O/c1-3-10-7(5-8)4-6(2)9/h6-7H,3-5H2,1-2H3
InChIKeyOYKJZLDGGLFYCR-UHFFFAOYSA-N
MW274.00 g/mol
LogP2.96
Rot. Bonds5

About 1,4-dibromo-2-ethoxypentane

1,4-dibromo-2-ethoxypentane (PubChem CID 44720271) has the molecular formula C7H14Br2O and a molecular weight of 274.00 g/mol. Its IUPAC name is 1,4-dibromo-2-ethoxypentane.

Molecular Properties

Compound Name1,4-dibromo-2-ethoxypentane
PubChem CID44720271
Molecular FormulaC7H14Br2O
Molecular Weight274.00 g/mol
Exact Mass271.94
IUPAC Name1,4-dibromo-2-ethoxypentane
SMILESCCOC(CBr)CC(C)Br
InChIInChI=1S/C7H14Br2O/c1-3-10-7(5-8)4-6(2)9/h6-7H,3-5H2,1-2H3
InChIKeyOYKJZLDGGLFYCR-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.00
LogP ≤ 52.96
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 1,4-dibromo-2-ethoxypentane?
The IUPAC name of 1,4-dibromo-2-ethoxypentane (CID 44720271) is 1,4-dibromo-2-ethoxypentane.
What is the SMILES notation for 1,4-dibromo-2-ethoxypentane?
The canonical SMILES for 1,4-dibromo-2-ethoxypentane is CCOC(CBr)CC(C)Br.
What is the InChIKey of 1,4-dibromo-2-ethoxypentane?
The InChIKey is OYKJZLDGGLFYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14Br2O/c1-3-10-7(5-8)4-6(2)9/h6-7H,3-5H2,1-2H3.
What are the key properties of 1,4-dibromo-2-ethoxypentane?
1,4-dibromo-2-ethoxypentane has a molecular weight of 274.00 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-ethoxypentane is sourced from PubChem (CID 44720271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).