2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate

C13H27O5PSi — CID 11001810

IUPAC2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
SMILESCCOP(=O)(C/C=C/C(=O)OCC[Si](C)(C)C)OCC
InChIInChI=1S/C13H27O5PSi/c1-6-17-19(15,18-7-2)11-8-9-13(14)16-10-12-20(3,4)5/h8-9H,6-7,10-12H2,1-5H3/b9-8+
InChIKeyWFUUYPNWXOHUBG-CMDGGOBGSA-N
MW322.41 g/mol
LogP3.69
Rot. Bonds10

About 2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate

2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate (PubChem CID 11001810) has the molecular formula C13H27O5PSi and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
PubChem CID11001810
Molecular FormulaC13H27O5PSi
Molecular Weight322.41 g/mol
Exact Mass322.14
IUPAC Name2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
SMILESCCOP(=O)(C/C=C/C(=O)OCC[Si](C)(C)C)OCC
InChIInChI=1S/C13H27O5PSi/c1-6-17-19(15,18-7-2)11-8-9-13(14)16-10-12-20(3,4)5/h8-9H,6-7,10-12H2,1-5H3/b9-8+
InChIKeyWFUUYPNWXOHUBG-CMDGGOBGSA-N
XLogP3.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 15660626
ethyl 4-dimethoxyphosphorylbut-2-enoate
CID 71350165
2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate
CID 10082789
6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienoate
CID 71402827
4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
CID 88503602
4-diethoxyphosphorylbut-2-enylphosphonic acid
CID 141199964
4-diethoxyphosphorylbut-2-en-1-amine
CID 54382896
ethyl (E)-4-diethylphosphorylbut-2-enoate
CID 141024380
tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
CID 158684486
(E)-N-cyclopropyl-4-diethoxyphosphorylbut-2-enamide
CID 134860935
methyl 2-[[(E)-4-diethoxyphosphorylbut-2-enyl]amino]propanoate
CID 19801597
2-trimethylsilylethyl 3-(diethoxyphosphorylmethylsulfanyl)azetidine-1-carboxylate
CID 176598793

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate?
The IUPAC name of 2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate (CID 11001810) is 2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate?
The canonical SMILES for 2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate is CCOP(=O)(C/C=C/C(=O)OCC[Si](C)(C)C)OCC.
What is the InChIKey of 2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate?
The InChIKey is WFUUYPNWXOHUBG-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H27O5PSi/c1-6-17-19(15,18-7-2)11-8-9-13(14)16-10-12-20(3,4)5/h8-9H,6-7,10-12H2,1-5H3/b9-8+.
What are the key properties of 2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate?
2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate has a molecular weight of 322.41 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate is sourced from PubChem (CID 11001810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).