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

C12H26N2O8 — CID 173323087

IUPACbut-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol)
SMILESO=C(O)C=CC(=O)O.OCCNCCO.OCCNCCO
InChIInChI=1S/2C4H11NO2.C4H4O4/c2*6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h2*5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)
InChIKeyCZCSZYQOXXARTB-UHFFFAOYSA-N
MW326.35 g/mol
LogP-3.17
Rot. Bonds10

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

but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol) (PubChem CID 173323087) has the molecular formula C12H26N2O8 and a molecular weight of 326.35 g/mol. Its IUPAC name is but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol).

Molecular Properties

Compound Namebut-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol)
PubChem CID173323087
Molecular FormulaC12H26N2O8
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Namebut-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol)
SMILESO=C(O)C=CC(=O)O.OCCNCCO.OCCNCCO
InChIInChI=1S/2C4H11NO2.C4H4O4/c2*6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h2*5-7H,1-4H2;1-2H,(H,5,6)(H,7,8)
InChIKeyCZCSZYQOXXARTB-UHFFFAOYSA-N
XLogP-3.17
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 5-3.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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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Related Compounds

(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol;2-methylprop-1-ene
CID 174814897
carbonic acid;bis(2-(2-hydroxyethylamino)ethanol)
CID 163568127
tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
2-(2-hydroxyethylamino)ethanol;3-phenylprop-2-enoic acid
CID 74935363
2-(2-hydroxyethylamino)ethanol;propanoic acid
CID 161172891
acetic acid;2-(2-aminoethylamino)ethanol
CID 87485806
(E)-but-2-enedioic acid;decane-1,10-diol
CID 175360158
CID 173081890
CID 173081890
acetic acid;bis(2-(butylamino)ethanol)
CID 172848833
CID 172719967
CID 172719967
(Z)-but-2-enedioic acid;propanedioic acid
CID 87190676

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol)?
The IUPAC name of but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol) (CID 173323087) is but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol).
What is the SMILES notation for but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol)?
The canonical SMILES for but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol) is O=C(O)C=CC(=O)O.OCCNCCO.OCCNCCO.
What is the InChIKey of but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol)?
The InChIKey is CZCSZYQOXXARTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11NO2.C4H4O4/c2*6-3-1-5-2-4-7;5-3(6)1-2-4(7)8/h2*5-7H,1-4H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol)?
but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol) has a molecular weight of 326.35 g/mol, XLogP of -3.17, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;bis(2-(2-hydroxyethylamino)ethanol) is sourced from PubChem (CID 173323087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).