ethyl (E)-4-diethylphosphorylbut-2-enoate

C10H19O3P — CID 141024380

IUPACethyl (E)-4-diethylphosphorylbut-2-enoate
SMILESCCOC(=O)/C=C/CP(=O)(CC)CC
InChIInChI=1S/C10H19O3P/c1-4-13-10(11)8-7-9-14(12,5-2)6-3/h7-8H,4-6,9H2,1-3H3/b8-7+
InChIKeyWKVNGZKXGDLWCC-BQYQJAHWSA-N
MW218.23 g/mol
LogP2.51
Rot. Bonds6

About ethyl (E)-4-diethylphosphorylbut-2-enoate

ethyl (E)-4-diethylphosphorylbut-2-enoate (PubChem CID 141024380) has the molecular formula C10H19O3P and a molecular weight of 218.23 g/mol. Its IUPAC name is ethyl (E)-4-diethylphosphorylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-diethylphosphorylbut-2-enoate
PubChem CID141024380
Molecular FormulaC10H19O3P
Molecular Weight218.23 g/mol
Exact Mass218.11
IUPAC Nameethyl (E)-4-diethylphosphorylbut-2-enoate
SMILESCCOC(=O)/C=C/CP(=O)(CC)CC
InChIInChI=1S/C10H19O3P/c1-4-13-10(11)8-7-9-14(12,5-2)6-3/h7-8H,4-6,9H2,1-3H3/b8-7+
InChIKeyWKVNGZKXGDLWCC-BQYQJAHWSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-dimethoxyphosphorylbut-2-enoate
CID 71350165
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
CID 88935582
CID 88935582
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl 4-chlorobut-2-enoate
CID 71354151
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-diethylphosphorylbut-2-enoate?
The IUPAC name of ethyl (E)-4-diethylphosphorylbut-2-enoate (CID 141024380) is ethyl (E)-4-diethylphosphorylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-diethylphosphorylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-diethylphosphorylbut-2-enoate is CCOC(=O)/C=C/CP(=O)(CC)CC.
What is the InChIKey of ethyl (E)-4-diethylphosphorylbut-2-enoate?
The InChIKey is WKVNGZKXGDLWCC-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H19O3P/c1-4-13-10(11)8-7-9-14(12,5-2)6-3/h7-8H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-4-diethylphosphorylbut-2-enoate?
ethyl (E)-4-diethylphosphorylbut-2-enoate has a molecular weight of 218.23 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-diethylphosphorylbut-2-enoate is sourced from PubChem (CID 141024380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).