2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid

C12H21NO7 — CID 170847096

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid
SMILESO=C(O)/C=C/C=C/C(=O)O.OCCN(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)/b;3-1+,4-2+
InChIKeyOJHWWKSEHSBTQI-BZGZIVBQSA-N
MW291.30 g/mol
LogP-1.47
Rot. Bonds9

About 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid

2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid (PubChem CID 170847096) has the molecular formula C12H21NO7 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid
PubChem CID170847096
Molecular FormulaC12H21NO7
Molecular Weight291.30 g/mol
Exact Mass291.13
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid
SMILESO=C(O)/C=C/C=C/C(=O)O.OCCN(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)/b;3-1+,4-2+
InChIKeyOJHWWKSEHSBTQI-BZGZIVBQSA-N
XLogP-1.47
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

Tris(2-hydroxyethyl)ammonium hydrogen maleate
CID 6451725
Einecs 254-844-1
CID 171222
Choline sorbate
CID 10125168
Choline maleate
CID 87376612
2-[bis(2-hydroxyethyl)amino]ethanol;(E)-but-2-enedioic acid
CID 23431539
Tris(2-hydroxyethyl)ammonium hydrogen (E,E)-hexa-2,4-dienedioate
CID 44147318
(2E,4E)-hexa-2,4-dienedioate;tris(2-hydroxyethyl)azanium
CID 139596410
(E)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium
CID 9920861
(Z)-but-2-enedioic acid;2-(dimethylamino)ethanol
CID 10176621
2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid
CID 11369000
(E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 19005304
2-[Bis(2-hydroxyethyl)amino]ethanol;bis(prop-2-enoic acid)
CID 22459494

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid (CID 170847096) is 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid is O=C(O)/C=C/C=C/C(=O)O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid?
The InChIKey is OJHWWKSEHSBTQI-BZGZIVBQSA-N. 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)/b;3-1+,4-2+.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid has a molecular weight of 291.30 g/mol, XLogP of -1.47, 9 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;(2E,4E)-hexa-2,4-dienedioic acid is sourced from PubChem (CID 170847096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).