(2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium

C12H20NO7- — CID 139596410

IUPAC(2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])/C=C/C=C/C(=O)[O-].OCC[NH+](CCO)CCO
InChIInChI=1S/C6H15NO3.C6H6O4/c8-4-1-7(2-5-9)3-6-10;7-5(8)3-1-2-4-6(9)10/h8-10H,1-6H2;1-4H,(H,7,8)(H,9,10)/p-1/b;3-1+,4-2+
InChIKeyOJHWWKSEHSBTQI-BZGZIVBQSA-M
MW290.29 g/mol
LogP-5.55
Rot. Bonds9

About (2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium

(2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium (PubChem CID 139596410) has the molecular formula C12H20NO7- and a molecular weight of 290.29 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium
PubChem CID139596410
Molecular FormulaC12H20NO7-
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name(2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium
SMILESO=C([O-])/C=C/C=C/C(=O)[O-].OCC[NH+](CCO)CCO
InChIInChI=1S/C6H15NO3.C6H6O4/c8-4-1-7(2-5-9)3-6-10;7-5(8)3-1-2-4-6(9)10/h8-10H,1-6H2;1-4H,(H,7,8)(H,9,10)/p-1/b;3-1+,4-2+
InChIKeyOJHWWKSEHSBTQI-BZGZIVBQSA-M
XLogP-5.55
TPSA145.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-5.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;2-(2-hydroxyethylamino)ethanol
CID 6441765
Choline sorbate
CID 10125168
bis(2-hydroxyethyl)azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 170987510
Bis(2-hydroxyethyl)ammonium hydrogen maleate
CID 6452295
Ethanol, 2,2a(2)-iminobis-, (2Z)-2-butenedioate (2:1) (salt)
CID 87904222
Tris(2-hydroxyethyl)ammonium hydrogen (E,E)-hexa-2,4-dienedioate
CID 44147318
(Z)-but-2-enedioate;tris(2-hydroxyethyl)azanium
CID 139594142
bis(2-hydroxyethyl)azanium;(Z)-but-2-enedioate
CID 139597808
2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 170847096
But-2-enedioic acid;2-(2-hydroxyethylamino)ethanol
CID 172345
2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid
CID 11369000
(E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol
CID 11542908

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium?
The IUPAC name of (2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium (CID 139596410) is (2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium?
The canonical SMILES for (2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium is O=C([O-])/C=C/C=C/C(=O)[O-].OCC[NH+](CCO)CCO.
What is the InChIKey of (2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium?
The InChIKey is OJHWWKSEHSBTQI-BZGZIVBQSA-M. The full InChI is InChI=1S/C6H15NO3.C6H6O4/c8-4-1-7(2-5-9)3-6-10;7-5(8)3-1-2-4-6(9)10/h8-10H,1-6H2;1-4H,(H,7,8)(H,9,10)/p-1/b;3-1+,4-2+.
What are the key properties of (2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium?
(2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium has a molecular weight of 290.29 g/mol, XLogP of -5.55, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 139596410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).