potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium

C26H51KN2O7+2 — CID 173152105

IUPACpotassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium
SMILESCCCC[N+](CC)(CCCC)CCCC.C[N+](C)(C)C.O=C(O)/C=C\C(=O)OC(=O)/C=C/C(=O)O.[H-].[K+]
InChIInChI=1S/C14H32N.C8H6O7.C4H12N.K.H/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;9-5(10)1-3-7(13)15-8(14)4-2-6(11)12;1-5(2,3)4;;/h5-14H2,1-4H3;1-4H,(H,9,10)(H,11,12);1-4H3;;/q+1;;2*+1;-1/b;3-1-,4-2+;;;
InChIKeyPBAUAOCLIMXZPU-BROJYVHDSA-N
MW542.80 g/mol
LogP1.00
Rot. Bonds14

About potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium

potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium (PubChem CID 173152105) has the molecular formula C26H51KN2O7+2 and a molecular weight of 542.80 g/mol. Its IUPAC name is potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium.

Molecular Properties

Compound Namepotassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium
PubChem CID173152105
Molecular FormulaC26H51KN2O7+2
Molecular Weight542.80 g/mol
Exact Mass542.33
IUPAC Namepotassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium
SMILESCCCC[N+](CC)(CCCC)CCCC.C[N+](C)(C)C.O=C(O)/C=C\C(=O)OC(=O)/C=C/C(=O)O.[H-].[K+]
InChIInChI=1S/C14H32N.C8H6O7.C4H12N.K.H/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;9-5(10)1-3-7(13)15-8(14)4-2-6(11)12;1-5(2,3)4;;/h5-14H2,1-4H3;1-4H,(H,9,10)(H,11,12);1-4H3;;/q+1;;2*+1;-1/b;3-1-,4-2+;;;
InChIKeyPBAUAOCLIMXZPU-BROJYVHDSA-N
XLogP1.00
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.80
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
CID 87749569
butan-1-ol;(Z)-4-[(Z)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 88769122
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
(S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium
CID 170124321
4-hexadecanoyloxy-4-oxobut-2-enoic acid
CID 91150907
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
(Z)-4-oxo-4-tributylstannyloxybut-2-enoic acid
CID 16695701
(Z)-4-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-4-oxobut-2-enoic acid
CID 174444791
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837

Frequently Asked Questions

What is the IUPAC name of potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium?
The IUPAC name of potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium (CID 173152105) is potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium.
What is the SMILES notation for potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium?
The canonical SMILES for potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium is CCCC[N+](CC)(CCCC)CCCC.C[N+](C)(C)C.O=C(O)/C=C\C(=O)OC(=O)/C=C/C(=O)O.[H-].[K+].
What is the InChIKey of potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium?
The InChIKey is PBAUAOCLIMXZPU-BROJYVHDSA-N. The full InChI is InChI=1S/C14H32N.C8H6O7.C4H12N.K.H/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;9-5(10)1-3-7(13)15-8(14)4-2-6(11)12;1-5(2,3)4;;/h5-14H2,1-4H3;1-4H,(H,9,10)(H,11,12);1-4H3;;/q+1;;2*+1;-1/b;3-1-,4-2+;;;.
What are the key properties of potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium?
potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium has a molecular weight of 542.80 g/mol, XLogP of 1.00, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium is sourced from PubChem (CID 173152105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).