2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid

C10H19NO7 — CID 6451725

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.OCCN(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-2.02
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid

2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid (PubChem CID 6451725) has the molecular formula C10H19NO7 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid
PubChem CID6451725
Molecular FormulaC10H19NO7
Molecular Weight265.26 g/mol
Exact Mass265.12
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.OCCN(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-2.02
TPSA138.53 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 ≤ 5-2.02
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 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid (CID 6451725) is 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid?
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 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid has a molecular weight of 265.26 g/mol, XLogP of -2.02, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-but-2-enedioic acid is sourced from PubChem (CID 6451725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).