(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium

C12H23O4P — CID 88517646

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium
SMILESCC[P+](CC)(CC)CC.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C8H20P.C4H4O4/c1-5-9(6-2,7-3)8-4;5-3(6)1-2-4(7)8/h5-8H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1-
InChIKeySHEVJFMUCHWYHS-BTJKTKAUSA-M
MW262.29 g/mol
LogP1.46
Rot. Bonds6

About (Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium

(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium (PubChem CID 88517646) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium
PubChem CID88517646
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium
SMILESCC[P+](CC)(CC)CC.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C8H20P.C4H4O4/c1-5-9(6-2,7-3)8-4;5-3(6)1-2-4(7)8/h5-8H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1-
InChIKeySHEVJFMUCHWYHS-BTJKTKAUSA-M
XLogP1.46
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
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(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 87749446
diazanium;but-2-enedioate;but-2-enedioic acid
CID 158249134
azanium (E)-4-hydroxy-4-oxobut-2-enoate
CID 86747612
potassium;N,N-diethylethanamine;4-hydroxy-4-oxobut-2-enoate
CID 173150834
azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate
CID 139697277
acetic acid;tetraethylphosphanium
CID 159003626
potassium;N,N-dimethylmethanamine;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 173151140
triazanium;(E)-but-2-enedioate;ethanolate
CID 141132724
diazanium;(E)-but-2-enedioate;ethanol
CID 172813479
(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
CID 87749569
(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)
CID 86743662
(E)-but-2-enedioate
CID 5460307

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium (CID 88517646) is (Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium is CC[P+](CC)(CC)CC.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium?
The InChIKey is SHEVJFMUCHWYHS-BTJKTKAUSA-M. The full InChI is InChI=1S/C8H20P.C4H4O4/c1-5-9(6-2,7-3)8-4;5-3(6)1-2-4(7)8/h5-8H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium?
(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium has a molecular weight of 262.29 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium is sourced from PubChem (CID 88517646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).