1-bromo-4-diethoxyphosphorylbutane

C8H18BrO3P — CID 14411016

IUPAC1-bromo-4-diethoxyphosphorylbutane
SMILESCCOP(=O)(CCCCBr)OCC
InChIInChI=1S/C8H18BrO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h3-8H2,1-2H3
InChIKeyLJSFAWDWYVZQBG-UHFFFAOYSA-N
MW273.11 g/mol
LogP3.43
Rot. Bonds8

About 1-bromo-4-diethoxyphosphorylbutane

1-bromo-4-diethoxyphosphorylbutane (PubChem CID 14411016) has the molecular formula C8H18BrO3P and a molecular weight of 273.11 g/mol. Its IUPAC name is 1-bromo-4-diethoxyphosphorylbutane.

Molecular Properties

Compound Name1-bromo-4-diethoxyphosphorylbutane
PubChem CID14411016
Molecular FormulaC8H18BrO3P
Molecular Weight273.11 g/mol
Exact Mass272.02
IUPAC Name1-bromo-4-diethoxyphosphorylbutane
SMILESCCOP(=O)(CCCCBr)OCC
InChIInChI=1S/C8H18BrO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h3-8H2,1-2H3
InChIKeyLJSFAWDWYVZQBG-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-diethoxyphosphorylbutane?
The IUPAC name of 1-bromo-4-diethoxyphosphorylbutane (CID 14411016) is 1-bromo-4-diethoxyphosphorylbutane.
What is the SMILES notation for 1-bromo-4-diethoxyphosphorylbutane?
The canonical SMILES for 1-bromo-4-diethoxyphosphorylbutane is CCOP(=O)(CCCCBr)OCC.
What is the InChIKey of 1-bromo-4-diethoxyphosphorylbutane?
The InChIKey is LJSFAWDWYVZQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h3-8H2,1-2H3.
What are the key properties of 1-bromo-4-diethoxyphosphorylbutane?
1-bromo-4-diethoxyphosphorylbutane has a molecular weight of 273.11 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-diethoxyphosphorylbutane is sourced from PubChem (CID 14411016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).