(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium

C13H25NO4 — CID 172701295

IUPAC(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium
SMILESC/C(=C/C(=O)O)C(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C5H6O4/c1-5-9(6-2,7-3)8-4;1-3(5(8)9)2-4(6)7/h5-8H2,1-4H3;2H,1H3,(H,6,7)(H,8,9)/q+1;/p-1/b;3-2-
InChIKeyCZRGCWZLQBOCKW-AHNKWOMYSA-M
MW259.35 g/mol
LogP0.65
Rot. Bonds6

About (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium

(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium (PubChem CID 172701295) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium.

Molecular Properties

Compound Name(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium
PubChem CID172701295
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium
SMILESC/C(=C/C(=O)O)C(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C5H6O4/c1-5-9(6-2,7-3)8-4;1-3(5(8)9)2-4(6)7/h5-8H2,1-4H3;2H,1H3,(H,6,7)(H,8,9)/q+1;/p-1/b;3-2-
InChIKeyCZRGCWZLQBOCKW-AHNKWOMYSA-M
XLogP0.65
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.65
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'}

Analyze (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878
oxalic acid;tetraethylazanium
CID 24888116
bis(antimony(3+));tris((Z)-2-methylbut-2-enedioate)
CID 160759783
acetonitrile;oxalate;bis(tetraethylazanium)
CID 173440202
carbamic acid;tetraethylazanium
CID 159284464
(E)-2-methylpent-2-enoate
CID 7006461
(Z)-3-hydroxypent-2-enoic acid
CID 54693198
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
bis(butyltin(3+));tris(2-methylbut-2-enedioate)
CID 173396016
2-methylbut-2-enoate
CID 20982153
2-methylbut-2-enoate;bis(triethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);chloride
CID 173312885
(E)-3-methylpent-2-enoic acid
CID 5473433

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium?
The IUPAC name of (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium (CID 172701295) is (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium.
What is the SMILES notation for (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium?
The canonical SMILES for (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium is C/C(=C/C(=O)O)C(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium?
The InChIKey is CZRGCWZLQBOCKW-AHNKWOMYSA-M. The full InChI is InChI=1S/C8H20N.C5H6O4/c1-5-9(6-2,7-3)8-4;1-3(5(8)9)2-4(6)7/h5-8H2,1-4H3;2H,1H3,(H,6,7)(H,8,9)/q+1;/p-1/b;3-2-.
What are the key properties of (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium?
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium has a molecular weight of 259.35 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate;tetraethylazanium is sourced from PubChem (CID 172701295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).