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

C12H23NO5 — CID 11369000

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.C6H8O2/c8-4-1-7(2-5-9)3-6-10;1-2-3-4-5-6(7)8/h8-10H,1-6H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyOUMYGJVUBNSAFG-PLKIVWSFSA-N
MW261.32 g/mol
LogP-0.53
Rot. Bonds8

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

2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid (PubChem CID 11369000) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid
PubChem CID11369000
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.OCCN(CCO)CCO
InChIInChI=1S/C6H15NO3.C6H8O2/c8-4-1-7(2-5-9)3-6-10;1-2-3-4-5-6(7)8/h8-10H,1-6H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyOUMYGJVUBNSAFG-PLKIVWSFSA-N
XLogP-0.53
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienedioic acid
CID 170847096
(E)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium
CID 9920861
(Z)-but-2-enedioic acid;2-(dimethylamino)ethanol
CID 10176621
(E)-but-2-enoic acid;2-(2-hydroxyethylamino)ethanol
CID 11542908
(E)-but-2-enedioate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 19005304

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid (CID 11369000) is 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid is C/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-dienoic acid?
The InChIKey is OUMYGJVUBNSAFG-PLKIVWSFSA-N. The full InChI is InChI=1S/C6H15NO3.C6H8O2/c8-4-1-7(2-5-9)3-6-10;1-2-3-4-5-6(7)8/h8-10H,1-6H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid?
2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid has a molecular weight of 261.32 g/mol, XLogP of -0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;(2E,4E)-hexa-2,4-dienoic acid is sourced from PubChem (CID 11369000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).