(E)-4-bromo-1-diethoxyphosphorylbut-1-ene

C8H16BrO3P — CID 58918262

IUPAC(E)-4-bromo-1-diethoxyphosphorylbut-1-ene
SMILESCCOP(=O)(/C=C/CCBr)OCC
InChIInChI=1S/C8H16BrO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKeyGHWHHQDOPSSWTG-SOFGYWHQSA-N
MW271.09 g/mol
LogP3.55
Rot. Bonds7

About (E)-4-bromo-1-diethoxyphosphorylbut-1-ene

(E)-4-bromo-1-diethoxyphosphorylbut-1-ene (PubChem CID 58918262) has the molecular formula C8H16BrO3P and a molecular weight of 271.09 g/mol. Its IUPAC name is (E)-4-bromo-1-diethoxyphosphorylbut-1-ene.

Molecular Properties

Compound Name(E)-4-bromo-1-diethoxyphosphorylbut-1-ene
PubChem CID58918262
Molecular FormulaC8H16BrO3P
Molecular Weight271.09 g/mol
Exact Mass270.00
IUPAC Name(E)-4-bromo-1-diethoxyphosphorylbut-1-ene
SMILESCCOP(=O)(/C=C/CCBr)OCC
InChIInChI=1S/C8H16BrO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h6,8H,3-5,7H2,1-2H3/b8-6+
InChIKeyGHWHHQDOPSSWTG-SOFGYWHQSA-N
XLogP3.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.09
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-bromo-1-diethoxyphosphorylbut-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-1-diethoxyphosphorylbut-1-ene?
The IUPAC name of (E)-4-bromo-1-diethoxyphosphorylbut-1-ene (CID 58918262) is (E)-4-bromo-1-diethoxyphosphorylbut-1-ene.
What is the SMILES notation for (E)-4-bromo-1-diethoxyphosphorylbut-1-ene?
The canonical SMILES for (E)-4-bromo-1-diethoxyphosphorylbut-1-ene is CCOP(=O)(/C=C/CCBr)OCC.
What is the InChIKey of (E)-4-bromo-1-diethoxyphosphorylbut-1-ene?
The InChIKey is GHWHHQDOPSSWTG-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H16BrO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h6,8H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of (E)-4-bromo-1-diethoxyphosphorylbut-1-ene?
(E)-4-bromo-1-diethoxyphosphorylbut-1-ene has a molecular weight of 271.09 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-bromo-1-diethoxyphosphorylbut-1-ene is sourced from PubChem (CID 58918262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).