Diethyl 2-butenephosphonate

C8H17O3P — CID 23280288

IUPAC1-diethoxyphosphorylbut-2-ene
SMILESCCOP(=O)(CC=CC)OCC
InChIInChI=1S/C8H17O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4,7H,5-6,8H2,1-3H3
InChIKeyKGWLPYVMUWAOJC-UHFFFAOYSA-N
MW192.19 g/mol
LogP1.10
Rot. Bonds6

About Diethyl 2-butenephosphonate

Diethyl 2-butenephosphonate (PubChem CID 23280288) has the molecular formula C8H17O3P and a molecular weight of 192.19 g/mol. Its IUPAC name is 1-diethoxyphosphorylbut-2-ene.

Molecular Properties

Compound NameDiethyl 2-butenephosphonate
PubChem CID23280288
Molecular FormulaC8H17O3P
Molecular Weight192.19 g/mol
Exact Mass192.09
IUPAC Name1-diethoxyphosphorylbut-2-ene
SMILESCCOP(=O)(CC=CC)OCC
InChIInChI=1S/C8H17O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4,7H,5-6,8H2,1-3H3
InChIKeyKGWLPYVMUWAOJC-UHFFFAOYSA-N
XLogP1.10
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity167

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 Diethyl 2-butenephosphonate?
The IUPAC name of Diethyl 2-butenephosphonate (CID 23280288) is 1-diethoxyphosphorylbut-2-ene.
What is the SMILES notation for Diethyl 2-butenephosphonate?
The canonical SMILES for Diethyl 2-butenephosphonate is CCOP(=O)(CC=CC)OCC.
What is the InChIKey of Diethyl 2-butenephosphonate?
The InChIKey is KGWLPYVMUWAOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O3P/c1-4-7-8-12(9,10-5-2)11-6-3/h4,7H,5-6,8H2,1-3H3.
What are the key properties of Diethyl 2-butenephosphonate?
Diethyl 2-butenephosphonate has a molecular weight of 192.19 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 2-butenephosphonate is sourced from PubChem (CID 23280288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).