1-chloro-1-diethoxyphosphorylbut-1-ene

C8H16ClO3P — CID 176894708

IUPAC1-chloro-1-diethoxyphosphorylbut-1-ene
SMILESCCC=C(Cl)P(=O)(OCC)OCC
InChIInChI=1S/C8H16ClO3P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h7H,4-6H2,1-3H3
InChIKeyIQDVCYHFFUMFPT-UHFFFAOYSA-N
MW226.64 g/mol
LogP3.74
Rot. Bonds6

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

1-chloro-1-diethoxyphosphorylbut-1-ene (PubChem CID 176894708) has the molecular formula C8H16ClO3P and a molecular weight of 226.64 g/mol. Its IUPAC name is 1-chloro-1-diethoxyphosphorylbut-1-ene.

Molecular Properties

Compound Name1-chloro-1-diethoxyphosphorylbut-1-ene
PubChem CID176894708
Molecular FormulaC8H16ClO3P
Molecular Weight226.64 g/mol
Exact Mass226.05
IUPAC Name1-chloro-1-diethoxyphosphorylbut-1-ene
SMILESCCC=C(Cl)P(=O)(OCC)OCC
InChIInChI=1S/C8H16ClO3P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h7H,4-6H2,1-3H3
InChIKeyIQDVCYHFFUMFPT-UHFFFAOYSA-N
XLogP3.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-diethoxyphosphorylbut-1-ene?
The IUPAC name of 1-chloro-1-diethoxyphosphorylbut-1-ene (CID 176894708) is 1-chloro-1-diethoxyphosphorylbut-1-ene.
What is the SMILES notation for 1-chloro-1-diethoxyphosphorylbut-1-ene?
The canonical SMILES for 1-chloro-1-diethoxyphosphorylbut-1-ene is CCC=C(Cl)P(=O)(OCC)OCC.
What is the InChIKey of 1-chloro-1-diethoxyphosphorylbut-1-ene?
The InChIKey is IQDVCYHFFUMFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClO3P/c1-4-7-8(9)13(10,11-5-2)12-6-3/h7H,4-6H2,1-3H3.
What are the key properties of 1-chloro-1-diethoxyphosphorylbut-1-ene?
1-chloro-1-diethoxyphosphorylbut-1-ene has a molecular weight of 226.64 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-diethoxyphosphorylbut-1-ene is sourced from PubChem (CID 176894708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).