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

C10H19NO7 — CID 90472485

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])/C=C\C(=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)/b;2-1-
InChIKeyAFNWOEJOULWFIS-BTJKTKAUSA-N
MW265.26 g/mol
LogP-4.77
Rot. Bonds8

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

(Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium (PubChem CID 90472485) has the molecular formula C10H19NO7 and a molecular weight of 265.26 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium
PubChem CID90472485
Molecular FormulaC10H19NO7
Molecular Weight265.26 g/mol
Exact Mass265.12
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])/C=C\C(=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)/b;2-1-
InChIKeyAFNWOEJOULWFIS-BTJKTKAUSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium (CID 90472485) is (Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium is O=C([O-])/C=C\C(=O)O.OCC[NH+](CCO)CCO.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium?
The InChIKey is AFNWOEJOULWFIS-BTJKTKAUSA-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)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium?
(Z)-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 (Z)-4-hydroxy-4-oxobut-2-enoate;tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 90472485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).