1-diethoxyphosphorylbut-1-ene

C8H17O3P — CID 23280731

IUPAC1-diethoxyphosphorylbut-1-ene
SMILESCCC=CP(=O)(OCC)OCC
InChIInChI=1S/C8H17O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h7-8H,4-6H2,1-3H3
InChIKeyKSTYTXAJJAFEMN-UHFFFAOYSA-N
MW192.19 g/mol
LogP3.18
Rot. Bonds6

About 1-diethoxyphosphorylbut-1-ene

1-diethoxyphosphorylbut-1-ene (PubChem CID 23280731) has the molecular formula C8H17O3P and a molecular weight of 192.19 g/mol. Its IUPAC name is 1-diethoxyphosphorylbut-1-ene.

Molecular Properties

Compound Name1-diethoxyphosphorylbut-1-ene
PubChem CID23280731
Molecular FormulaC8H17O3P
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Name1-diethoxyphosphorylbut-1-ene
SMILESCCC=CP(=O)(OCC)OCC
InChIInChI=1S/C8H17O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h7-8H,4-6H2,1-3H3
InChIKeyKSTYTXAJJAFEMN-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 1-diethoxyphosphorylbut-1-ene?
The IUPAC name of 1-diethoxyphosphorylbut-1-ene (CID 23280731) is 1-diethoxyphosphorylbut-1-ene.
What is the SMILES notation for 1-diethoxyphosphorylbut-1-ene?
The canonical SMILES for 1-diethoxyphosphorylbut-1-ene is CCC=CP(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphorylbut-1-ene?
The InChIKey is KSTYTXAJJAFEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-diethoxyphosphorylbut-1-ene?
1-diethoxyphosphorylbut-1-ene has a molecular weight of 192.19 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphorylbut-1-ene is sourced from PubChem (CID 23280731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).