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

C8H17NO4 — CID 11542908

IUPAC(E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol
SMILESC/C=C/C(=O)O.OCCNCCO
InChIInChI=1S/C4H11NO2.C4H6O2/c6-3-1-5-2-4-7;1-2-3-4(5)6/h5-7H,1-4H2;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyUJGJVUQGVCRTMX-ZPYUXNTASA-N
MW191.23 g/mol
LogP-0.79
Rot. Bonds5

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

(E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol (PubChem CID 11542908) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is (E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name(E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol
PubChem CID11542908
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name(E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol
SMILESC/C=C/C(=O)O.OCCNCCO
InChIInChI=1S/C4H11NO2.C4H6O2/c6-3-1-5-2-4-7;1-2-3-4(5)6/h5-7H,1-4H2;2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyUJGJVUQGVCRTMX-ZPYUXNTASA-N
XLogP-0.79
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-enoic acid;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of (E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol (CID 11542908) is (E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for (E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for (E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol is C/C=C/C(=O)O.OCCNCCO.
What is the InChIKey of (E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol?
The InChIKey is UJGJVUQGVCRTMX-ZPYUXNTASA-N. The full InChI is InChI=1S/C4H11NO2.C4H6O2/c6-3-1-5-2-4-7;1-2-3-4(5)6/h5-7H,1-4H2;2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol?
(E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol has a molecular weight of 191.23 g/mol, XLogP of -0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 11542908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).