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

C8H15NO6 — CID 170987510

IUPACbis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)O.OCC[NH2+]CCO
InChIInChI=1S/C4H11NO2.C4H4O4/c6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXFPBYAYVIIVRTQ-BTJKTKAUSA-N
MW221.21 g/mol
LogP-4.09
Rot. Bonds6

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

bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 170987510) has the molecular formula C8H15NO6 and a molecular weight of 221.21 g/mol. Its IUPAC name is bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID170987510
Molecular FormulaC8H15NO6
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Namebis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=O)O.OCC[NH2+]CCO
InChIInChI=1S/C4H11NO2.C4H4O4/c6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyXFPBYAYVIIVRTQ-BTJKTKAUSA-N
XLogP-4.09
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-4.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 170987510) is bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is O=C([O-])/C=C\C(=O)O.OCC[NH2+]CCO.
What is the InChIKey of bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is XFPBYAYVIIVRTQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C4H11NO2.C4H4O4/c6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 221.21 g/mol, XLogP of -4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 170987510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).