(2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium

C11H21NO3 — CID 10125168

IUPAC(2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium
SMILESC/C=C/C=C/C(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C6H8O2.C5H14NO/c1-2-3-4-5-6(7)8;1-6(2,3)4-5-7/h2-5H,1H3,(H,7,8);7H,4-5H2,1-3H3/q;+1/p-1/b3-2+,5-4+;
InChIKeyUMLKPBFUKXTZCJ-STWYSWDKSA-M
MW215.29 g/mol
LogP-0.45
Rot. Bonds4

About (2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium

(2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 10125168) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium
PubChem CID10125168
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium
SMILESC/C=C/C=C/C(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C6H8O2.C5H14NO/c1-2-3-4-5-6(7)8;1-6(2,3)4-5-7/h2-5H,1H3,(H,7,8);7H,4-5H2,1-3H3/q;+1/p-1/b3-2+,5-4+;
InChIKeyUMLKPBFUKXTZCJ-STWYSWDKSA-M
XLogP-0.45
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(Dimethylamino)ethyl hexa-2,4-dienoate
CID 86091
Tris(2-hydroxyethyl)ammonium hydrogen maleate
CID 6451725
2-(Dimethylamino)ethanol;ethene;prop-2-enoic acid
CID 170063
Choline maleate
CID 87376612
2-[bis(2-hydroxyethyl)amino]ethanol;(E)-but-2-enedioic acid
CID 23431539
(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
2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate
CID 6537957
(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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of (2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium (CID 10125168) is (2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium is C/C=C/C=C/C(=O)[O-].C[N+](C)(C)CCO.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is UMLKPBFUKXTZCJ-STWYSWDKSA-M. The full InChI is InChI=1S/C6H8O2.C5H14NO/c1-2-3-4-5-6(7)8;1-6(2,3)4-5-7/h2-5H,1H3,(H,7,8);7H,4-5H2,1-3H3/q;+1/p-1/b3-2+,5-4+;.
What are the key properties of (2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium?
(2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 215.29 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 10125168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).