(E)-but-2-enedioic acid;bis(2-(methylamino)ethanol)

C10H22N2O6 — CID 173051573

IUPAC(E)-but-2-enedioic acid;bis(2-(methylamino)ethanol)
SMILESCNCCO.CNCCO.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.2C3H9NO/c5-3(6)1-2-4(7)8;2*1-4-2-3-5/h1-2H,(H,5,6)(H,7,8);2*4-5H,2-3H2,1H3/b2-1+;;
InChIKeySEYOWUGYHATQNW-SEPHDYHBSA-N
MW266.29 g/mol
LogP-1.89
Rot. Bonds6

About (E)-but-2-enedioic acid;bis(2-(methylamino)ethanol)

(E)-but-2-enedioic acid;bis(2-(methylamino)ethanol) (PubChem CID 173051573) has the molecular formula C10H22N2O6 and a molecular weight of 266.29 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(2-(methylamino)ethanol).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(2-(methylamino)ethanol)
PubChem CID173051573
Molecular FormulaC10H22N2O6
Molecular Weight266.29 g/mol
Exact Mass266.15
IUPAC Name(E)-but-2-enedioic acid;bis(2-(methylamino)ethanol)
SMILESCNCCO.CNCCO.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.2C3H9NO/c5-3(6)1-2-4(7)8;2*1-4-2-3-5/h1-2H,(H,5,6)(H,7,8);2*4-5H,2-3H2,1H3/b2-1+;;
InChIKeySEYOWUGYHATQNW-SEPHDYHBSA-N
XLogP-1.89
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.29
LogP ≤ 5-1.89
H-Bond Donors ≤ 56
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 (E)-but-2-enedioic acid;bis(2-(methylamino)ethanol)?
The IUPAC name of (E)-but-2-enedioic acid;bis(2-(methylamino)ethanol) (CID 173051573) is (E)-but-2-enedioic acid;bis(2-(methylamino)ethanol).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(2-(methylamino)ethanol)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(2-(methylamino)ethanol) is CNCCO.CNCCO.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(2-(methylamino)ethanol)?
The InChIKey is SEYOWUGYHATQNW-SEPHDYHBSA-N. The full InChI is InChI=1S/C4H4O4.2C3H9NO/c5-3(6)1-2-4(7)8;2*1-4-2-3-5/h1-2H,(H,5,6)(H,7,8);2*4-5H,2-3H2,1H3/b2-1+;;.
What are the key properties of (E)-but-2-enedioic acid;bis(2-(methylamino)ethanol)?
(E)-but-2-enedioic acid;bis(2-(methylamino)ethanol) has a molecular weight of 266.29 g/mol, XLogP of -1.89, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(2-(methylamino)ethanol) is sourced from PubChem (CID 173051573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).