(2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride

C11H22ClNO3 — CID 174876627

IUPAC(2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
SMILESC/C=C/C=C/C(=O)O.C[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C6H8O2.C5H14NO.ClH/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;1H/q;+1;/p-1/b3-2+,5-4+;;
InChIKeyCFPZSABWTBWNRJ-IOUXFWSCSA-M
MW251.75 g/mol
LogP-2.11
Rot. Bonds4

About (2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride

(2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride (PubChem CID 174876627) has the molecular formula C11H22ClNO3 and a molecular weight of 251.75 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
PubChem CID174876627
Molecular FormulaC11H22ClNO3
Molecular Weight251.75 g/mol
Exact Mass251.13
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
SMILESC/C=C/C=C/C(=O)O.C[N+](C)(C)CCO.[Cl-]
InChIInChI=1S/C6H8O2.C5H14NO.ClH/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;1H/q;+1;/p-1/b3-2+,5-4+;;
InChIKeyCFPZSABWTBWNRJ-IOUXFWSCSA-M
XLogP-2.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.75
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

hexa-2,4-dienoic acid;sulfane
CID 173071228
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
(Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride
CID 175602102
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398
bis((2E,4E)-hexa-2,4-dienoic acid);hydrate
CID 175549543
henhexacontapotassium;hexakis(hexa-2,4-dienoic acid)
CID 173299279
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol
CID 158193254
calcium;bis((2E,4E)-hexa-2,4-dienoic acid);hydride
CID 173392537
strontium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173012904
calcium;hexa-2,4-dienoic acid;hydride
CID 172999135
dipotassium;(2E,4E)-hexa-2,4-dienoic acid;hydride
CID 173074138

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride (CID 174876627) is (2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride is C/C=C/C=C/C(=O)O.C[N+](C)(C)CCO.[Cl-].
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride?
The InChIKey is CFPZSABWTBWNRJ-IOUXFWSCSA-M. The full InChI is InChI=1S/C6H8O2.C5H14NO.ClH/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;1H/q;+1;/p-1/b3-2+,5-4+;;.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride?
(2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride has a molecular weight of 251.75 g/mol, XLogP of -2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoic acid;2-hydroxyethyl(trimethyl)azanium;chloride is sourced from PubChem (CID 174876627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).