(E)-1-bromo-4-diethoxyphosphorylbut-2-ene

C8H16BrO3P — CID 12732939

IUPAC(E)-1-bromo-4-diethoxyphosphorylbut-2-ene
SMILESCCOP(=O)(C/C=C/CBr)OCC
InChIInChI=1S/C8H16BrO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyQZBMYHKVNVHMNY-AATRIKPKSA-N
MW271.09 g/mol
LogP3.20
Rot. Bonds7

About (E)-1-bromo-4-diethoxyphosphorylbut-2-ene

(E)-1-bromo-4-diethoxyphosphorylbut-2-ene (PubChem CID 12732939) has the molecular formula C8H16BrO3P and a molecular weight of 271.09 g/mol. Its IUPAC name is (E)-1-bromo-4-diethoxyphosphorylbut-2-ene.

Molecular Properties

Compound Name(E)-1-bromo-4-diethoxyphosphorylbut-2-ene
PubChem CID12732939
Molecular FormulaC8H16BrO3P
Molecular Weight271.09 g/mol
Exact Mass270.00
IUPAC Name(E)-1-bromo-4-diethoxyphosphorylbut-2-ene
SMILESCCOP(=O)(C/C=C/CBr)OCC
InChIInChI=1S/C8H16BrO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyQZBMYHKVNVHMNY-AATRIKPKSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-4-diethoxyphosphorylbut-2-ene?
The IUPAC name of (E)-1-bromo-4-diethoxyphosphorylbut-2-ene (CID 12732939) is (E)-1-bromo-4-diethoxyphosphorylbut-2-ene.
What is the SMILES notation for (E)-1-bromo-4-diethoxyphosphorylbut-2-ene?
The canonical SMILES for (E)-1-bromo-4-diethoxyphosphorylbut-2-ene is CCOP(=O)(C/C=C/CBr)OCC.
What is the InChIKey of (E)-1-bromo-4-diethoxyphosphorylbut-2-ene?
The InChIKey is QZBMYHKVNVHMNY-AATRIKPKSA-N. The full InChI is InChI=1S/C8H16BrO3P/c1-3-11-13(10,12-4-2)8-6-5-7-9/h5-6H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of (E)-1-bromo-4-diethoxyphosphorylbut-2-ene?
(E)-1-bromo-4-diethoxyphosphorylbut-2-ene has a molecular weight of 271.09 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-4-diethoxyphosphorylbut-2-ene is sourced from PubChem (CID 12732939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).