2-diethoxyphosphorylbut-1-ene

C8H17O3P — CID 11844799

IUPAC2-diethoxyphosphorylbut-1-ene
SMILESC=C(CC)P(=O)(OCC)OCC
InChIInChI=1S/C8H17O3P/c1-5-8(4)12(9,10-6-2)11-7-3/h4-7H2,1-3H3
InChIKeyWMONNVXBXRQZOV-UHFFFAOYSA-N
MW192.19 g/mol
LogP3.18
Rot. Bonds6

About 2-diethoxyphosphorylbut-1-ene

2-diethoxyphosphorylbut-1-ene (PubChem CID 11844799) has the molecular formula C8H17O3P and a molecular weight of 192.19 g/mol. Its IUPAC name is 2-diethoxyphosphorylbut-1-ene.

Molecular Properties

Compound Name2-diethoxyphosphorylbut-1-ene
PubChem CID11844799
Molecular FormulaC8H17O3P
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Name2-diethoxyphosphorylbut-1-ene
SMILESC=C(CC)P(=O)(OCC)OCC
InChIInChI=1S/C8H17O3P/c1-5-8(4)12(9,10-6-2)11-7-3/h4-7H2,1-3H3
InChIKeyWMONNVXBXRQZOV-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 2-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 2-diethoxyphosphorylbut-1-ene?
The IUPAC name of 2-diethoxyphosphorylbut-1-ene (CID 11844799) is 2-diethoxyphosphorylbut-1-ene.
What is the SMILES notation for 2-diethoxyphosphorylbut-1-ene?
The canonical SMILES for 2-diethoxyphosphorylbut-1-ene is C=C(CC)P(=O)(OCC)OCC.
What is the InChIKey of 2-diethoxyphosphorylbut-1-ene?
The InChIKey is WMONNVXBXRQZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3P/c1-5-8(4)12(9,10-6-2)11-7-3/h4-7H2,1-3H3.
What are the key properties of 2-diethoxyphosphorylbut-1-ene?
2-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 2-diethoxyphosphorylbut-1-ene is sourced from PubChem (CID 11844799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).