(E)-1-bromo-2-diethoxyphosphorylprop-1-ene

C7H14BrO3P — CID 23268609

IUPAC(E)-1-bromo-2-diethoxyphosphorylprop-1-ene
SMILESCCOP(=O)(OCC)/C(C)=C/Br
InChIInChI=1S/C7H14BrO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h6H,4-5H2,1-3H3/b7-6+
InChIKeyKPWQAWAKFFOVPS-VOTSOKGWSA-N
MW257.06 g/mol
LogP3.51
Rot. Bonds5

About (E)-1-bromo-2-diethoxyphosphorylprop-1-ene

(E)-1-bromo-2-diethoxyphosphorylprop-1-ene (PubChem CID 23268609) has the molecular formula C7H14BrO3P and a molecular weight of 257.06 g/mol. Its IUPAC name is (E)-1-bromo-2-diethoxyphosphorylprop-1-ene.

Molecular Properties

Compound Name(E)-1-bromo-2-diethoxyphosphorylprop-1-ene
PubChem CID23268609
Molecular FormulaC7H14BrO3P
Molecular Weight257.06 g/mol
Exact Mass255.99
IUPAC Name(E)-1-bromo-2-diethoxyphosphorylprop-1-ene
SMILESCCOP(=O)(OCC)/C(C)=C/Br
InChIInChI=1S/C7H14BrO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h6H,4-5H2,1-3H3/b7-6+
InChIKeyKPWQAWAKFFOVPS-VOTSOKGWSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.06
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-bromo-2-diethoxyphosphorylprop-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)-1-bromo-2-diethoxyphosphorylprop-1-ene?
The IUPAC name of (E)-1-bromo-2-diethoxyphosphorylprop-1-ene (CID 23268609) is (E)-1-bromo-2-diethoxyphosphorylprop-1-ene.
What is the SMILES notation for (E)-1-bromo-2-diethoxyphosphorylprop-1-ene?
The canonical SMILES for (E)-1-bromo-2-diethoxyphosphorylprop-1-ene is CCOP(=O)(OCC)/C(C)=C/Br.
What is the InChIKey of (E)-1-bromo-2-diethoxyphosphorylprop-1-ene?
The InChIKey is KPWQAWAKFFOVPS-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H14BrO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h6H,4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-1-bromo-2-diethoxyphosphorylprop-1-ene?
(E)-1-bromo-2-diethoxyphosphorylprop-1-ene has a molecular weight of 257.06 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-2-diethoxyphosphorylprop-1-ene is sourced from PubChem (CID 23268609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).