(E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol

C8H15NO6 — CID 6452295

IUPAC(E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol
SMILESO=C(O)/C=C/C(=O)O.OCCNCCO
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-WLHGVMLRSA-N
MW221.21 g/mol
LogP-1.73
Rot. Bonds6

About (E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol

(E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol (PubChem CID 6452295) has the molecular formula C8H15NO6 and a molecular weight of 221.21 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol
PubChem CID6452295
Molecular FormulaC8H15NO6
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Name(E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol
SMILESO=C(O)/C=C/C(=O)O.OCCNCCO
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-WLHGVMLRSA-N
XLogP-1.73
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
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 (E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of (E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol (CID 6452295) is (E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for (E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol is O=C(O)/C=C/C(=O)O.OCCNCCO.
What is the InChIKey of (E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol?
The InChIKey is XFPBYAYVIIVRTQ-WLHGVMLRSA-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 (E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol?
(E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol has a molecular weight of 221.21 g/mol, XLogP of -1.73, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 6452295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).