4-chloro-4-diethoxyphosphorylbut-1-ene

C8H16ClO3P — CID 11447487

IUPAC4-chloro-4-diethoxyphosphorylbut-1-ene
SMILESC=CCC(Cl)P(=O)(OCC)OCC
InChIInChI=1S/C8H16ClO3P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h4,8H,1,5-7H2,2-3H3
InChIKeyGTDYBAKLLGALLG-UHFFFAOYSA-N
MW226.64 g/mol
LogP3.39
Rot. Bonds7

About 4-chloro-4-diethoxyphosphorylbut-1-ene

4-chloro-4-diethoxyphosphorylbut-1-ene (PubChem CID 11447487) has the molecular formula C8H16ClO3P and a molecular weight of 226.64 g/mol. Its IUPAC name is 4-chloro-4-diethoxyphosphorylbut-1-ene.

Molecular Properties

Compound Name4-chloro-4-diethoxyphosphorylbut-1-ene
PubChem CID11447487
Molecular FormulaC8H16ClO3P
Molecular Weight226.64 g/mol
Exact Mass226.05
IUPAC Name4-chloro-4-diethoxyphosphorylbut-1-ene
SMILESC=CCC(Cl)P(=O)(OCC)OCC
InChIInChI=1S/C8H16ClO3P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h4,8H,1,5-7H2,2-3H3
InChIKeyGTDYBAKLLGALLG-UHFFFAOYSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 53.39
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 4-chloro-4-diethoxyphosphorylbut-1-ene?
The IUPAC name of 4-chloro-4-diethoxyphosphorylbut-1-ene (CID 11447487) is 4-chloro-4-diethoxyphosphorylbut-1-ene.
What is the SMILES notation for 4-chloro-4-diethoxyphosphorylbut-1-ene?
The canonical SMILES for 4-chloro-4-diethoxyphosphorylbut-1-ene is C=CCC(Cl)P(=O)(OCC)OCC.
What is the InChIKey of 4-chloro-4-diethoxyphosphorylbut-1-ene?
The InChIKey is GTDYBAKLLGALLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO3P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 4-chloro-4-diethoxyphosphorylbut-1-ene?
4-chloro-4-diethoxyphosphorylbut-1-ene has a molecular weight of 226.64 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-diethoxyphosphorylbut-1-ene is sourced from PubChem (CID 11447487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).