(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride

C9H20ClNO3 — CID 13455329

IUPAC(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
SMILESCCOC(=O)CC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20NO3.ClH/c1-5-13-9(12)6-8(11)7-10(2,3)4;/h8,11H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyIXPJOJIIYMOUAZ-UHFFFAOYSA-M
MW225.72 g/mol
LogP-2.99
Rot. Bonds5

About (4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride

(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride (PubChem CID 13455329) has the molecular formula C9H20ClNO3 and a molecular weight of 225.72 g/mol. Its IUPAC name is (4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
PubChem CID13455329
Molecular FormulaC9H20ClNO3
Molecular Weight225.72 g/mol
Exact Mass225.11
IUPAC Name(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
SMILESCCOC(=O)CC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H20NO3.ClH/c1-5-13-9(12)6-8(11)7-10(2,3)4;/h8,11H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyIXPJOJIIYMOUAZ-UHFFFAOYSA-M
XLogP-2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 5-2.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
[(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride
CID 10622113
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
(4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide
CID 15630699
ethyl (3S)-3-hydroxy-5,5-dimethoxypentanoate
CID 24795324
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
ethyl (3S)-3-hydroxy-4-isocyanobutanoate
CID 59043185
(2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide
CID 169440082
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
ethyl (3R)-3,7-dihydroxyheptanoate
CID 11252487
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride?
The IUPAC name of (4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride (CID 13455329) is (4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride.
What is the SMILES notation for (4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride?
The canonical SMILES for (4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride is CCOC(=O)CC(O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of (4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride?
The InChIKey is IXPJOJIIYMOUAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO3.ClH/c1-5-13-9(12)6-8(11)7-10(2,3)4;/h8,11H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride?
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride has a molecular weight of 225.72 g/mol, XLogP of -2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride is sourced from PubChem (CID 13455329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).