(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium

C18H35NO4 — CID 87749569

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
SMILESCCCC[N+](CC)(CCCC)CCCC.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C14H32N.C4H4O4/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;5-3(6)1-2-4(7)8/h5-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1-
InChIKeyXMALBEDLRZUOAZ-BTJKTKAUSA-M
MW329.48 g/mol
LogP2.60
Rot. Bonds12

About (Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium

(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium (PubChem CID 87749569) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
PubChem CID87749569
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
SMILESCCCC[N+](CC)(CCCC)CCCC.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C14H32N.C4H4O4/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;5-3(6)1-2-4(7)8/h5-14H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1-
InChIKeyXMALBEDLRZUOAZ-BTJKTKAUSA-M
XLogP2.60
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

potassium;(E)-but-2-enedioate;tetrabutylazanium
CID 87375823
(E)-but-2-enedioate;bis(tributyl(2-hydroxyethyl)azanium)
CID 87376086
dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate
CID 173303617
ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 87749446
bis(butyl(triethyl)azanium);carbonate
CID 87364297
potassium;(Z)-4-[(E)-3-carboxyprop-2-enoyl]oxy-4-oxobut-2-enoic acid;hydride;tetramethylazanium;tributyl(ethyl)azanium
CID 173152105
bis(tetrabutylazanium);carbonate
CID 14746847
(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)
CID 86743662
(S)-2-[(E)-but-2-enoyl]oxyethyl-butyl-ethyl-propylazanium
CID 170124321
but-2-enedioic acid;undecane
CID 157202832
(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium
CID 88517646
azanium (E)-4-hydroxy-4-oxobut-2-enoate
CID 86747612

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium (CID 87749569) is (Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium is CCCC[N+](CC)(CCCC)CCCC.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium?
The InChIKey is XMALBEDLRZUOAZ-BTJKTKAUSA-M. The full InChI is InChI=1S/C14H32N.C4H4O4/c1-5-9-12-15(8-4,13-10-6-2)14-11-7-3;5-3(6)1-2-4(7)8/h5-14H2,1-4H3;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;tributyl(ethyl)azanium?
(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium has a molecular weight of 329.48 g/mol, XLogP of 2.60, 12 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;tributyl(ethyl)azanium is sourced from PubChem (CID 87749569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).