ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate

C9H17NO4 — CID 87749446

IUPACethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCC[N+](C)(C)C.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C5H14N.C4H4O4/c1-5-6(2,3)4;5-3(6)1-2-4(7)8/h5H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1+
InChIKeyZUIISDIYMJZVCG-WLHGVMLRSA-M
MW203.24 g/mol
LogP-0.91
Rot. Bonds3

About ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate

ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 87749446) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID87749446
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nameethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCC[N+](C)(C)C.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C5H14N.C4H4O4/c1-5-6(2,3)4;5-3(6)1-2-4(7)8/h5H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1+
InChIKeyZUIISDIYMJZVCG-WLHGVMLRSA-M
XLogP-0.91
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.91
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

(Z)-but-2-enedioate;bis(triethyl(methyl)azanium)
CID 86743662
dodecyl(trimethyl)azanium;4-hydroxy-4-oxobut-2-enoate
CID 173303617
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837
(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium
CID 88517646
azanium (E)-4-hydroxy-4-oxobut-2-enoate
CID 86747612
diazanium;but-2-enedioate;but-2-enedioic acid
CID 158249134
(Z)-4-hydroxy-4-oxobut-2-enoate;tributyl(ethyl)azanium
CID 87749569
potassium;N,N-diethylethanamine;4-hydroxy-4-oxobut-2-enoate
CID 173150834
(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 75110711
azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate
CID 139697277
potassium;N,N-dimethylmethanamine;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 173151140
potassium;(Z)-but-2-enedioate;tetramethylazanium
CID 87375053

Frequently Asked Questions

What is the IUPAC name of ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate (CID 87749446) is ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate is CC[N+](C)(C)C.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is ZUIISDIYMJZVCG-WLHGVMLRSA-M. The full InChI is InChI=1S/C5H14N.C4H4O4/c1-5-6(2,3)4;5-3(6)1-2-4(7)8/h5H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q+1;/p-1/b;2-1+.
What are the key properties of ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate?
ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 203.24 g/mol, XLogP of -0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 87749446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).