methyl 4-diethoxyphosphorylbut-2-enoate

C9H17O5P — CID 3603278

IUPACmethyl 4-diethoxyphosphorylbut-2-enoate
SMILESCCOP(=O)(CC=CC(=O)OC)OCC
InChIInChI=1S/C9H17O5P/c1-4-13-15(11,14-5-2)8-6-7-9(10)12-3/h6-7H,4-5,8H2,1-3H3
InChIKeyISLZPJMIALHMEC-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.98
Rot. Bonds7

About methyl 4-diethoxyphosphorylbut-2-enoate

methyl 4-diethoxyphosphorylbut-2-enoate (PubChem CID 3603278) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is methyl 4-diethoxyphosphorylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-diethoxyphosphorylbut-2-enoate
PubChem CID3603278
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Namemethyl 4-diethoxyphosphorylbut-2-enoate
SMILESCCOP(=O)(CC=CC(=O)OC)OCC
InChIInChI=1S/C9H17O5P/c1-4-13-15(11,14-5-2)8-6-7-9(10)12-3/h6-7H,4-5,8H2,1-3H3
InChIKeyISLZPJMIALHMEC-UHFFFAOYSA-N
XLogP1.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-diethoxyphosphorylbut-2-enoate?
The IUPAC name of methyl 4-diethoxyphosphorylbut-2-enoate (CID 3603278) is methyl 4-diethoxyphosphorylbut-2-enoate.
What is the SMILES notation for methyl 4-diethoxyphosphorylbut-2-enoate?
The canonical SMILES for methyl 4-diethoxyphosphorylbut-2-enoate is CCOP(=O)(CC=CC(=O)OC)OCC.
What is the InChIKey of methyl 4-diethoxyphosphorylbut-2-enoate?
The InChIKey is ISLZPJMIALHMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O5P/c1-4-13-15(11,14-5-2)8-6-7-9(10)12-3/h6-7H,4-5,8H2,1-3H3.
What are the key properties of methyl 4-diethoxyphosphorylbut-2-enoate?
methyl 4-diethoxyphosphorylbut-2-enoate has a molecular weight of 236.20 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-diethoxyphosphorylbut-2-enoate is sourced from PubChem (CID 3603278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).