4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium

C10H19NO7 — CID 57349850

IUPAC4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])C=CC(=O)O.OCC[NH+](CCO)CCO
InChIInChI=1S/C6H15NO3.C4H4O4/c8-4-1-7(2-5-9)3-6-10;5-3(6)1-2-4(7)8/h8-10H,1-6H2;1-2H,(H,5,6)(H,7,8)
InChIKeyAFNWOEJOULWFIS-UHFFFAOYSA-N
MW265.26 g/mol
LogP-4.77
Rot. Bonds8

About 4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium

4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium (PubChem CID 57349850) has the molecular formula C10H19NO7 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium
PubChem CID57349850
Molecular FormulaC10H19NO7
Molecular Weight265.26 g/mol
Exact Mass265.12
IUPAC Name4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])C=CC(=O)O.OCC[NH+](CCO)CCO
InChIInChI=1S/C6H15NO3.C4H4O4/c8-4-1-7(2-5-9)3-6-10;5-3(6)1-2-4(7)8/h8-10H,1-6H2;1-2H,(H,5,6)(H,7,8)
InChIKeyAFNWOEJOULWFIS-UHFFFAOYSA-N
XLogP-4.77
TPSA142.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-4.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diazanium;but-2-enedioate;but-2-enedioic acid
CID 158249134
azanium (E)-4-hydroxy-4-oxobut-2-enoate
CID 86747612
azanium;(Z)-4-hydroxy-4-oxobut-2-enoate;hydrate
CID 139697277
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
potassium;N,N-dimethylmethanamine;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 173151140
ethyl(trimethyl)azanium;(E)-4-hydroxy-4-oxobut-2-enoate
CID 87749446
(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium
CID 88517646
(E)-but-2-enedioate
CID 5460307
potassium;N,N-diethylethanamine;4-hydroxy-4-oxobut-2-enoate
CID 173150834
(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
(E)-but-2-enedioate carbamate
CID 19782510

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium?
The IUPAC name of 4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium (CID 57349850) is 4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium.
What is the SMILES notation for 4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium?
The canonical SMILES for 4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium is O=C([O-])C=CC(=O)O.OCC[NH+](CCO)CCO.
What is the InChIKey of 4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium?
The InChIKey is AFNWOEJOULWFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3.C4H4O4/c8-4-1-7(2-5-9)3-6-10;5-3(6)1-2-4(7)8/h8-10H,1-6H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of 4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium?
4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium has a molecular weight of 265.26 g/mol, XLogP of -4.77, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 57349850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).