(2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride

C11H20ClNO4 — CID 88619330

IUPAC(2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride
SMILESC=COC(=O)CC(C[N+](C)(C)C)OC(C)=O.[Cl-]
InChIInChI=1S/C11H20NO4.ClH/c1-6-15-11(14)7-10(16-9(2)13)8-12(3,4)5;/h6,10H,1,7-8H2,2-5H3;1H/q+1;/p-1
InChIKeyJLPZPAQMNHHGOM-UHFFFAOYSA-M
MW265.74 g/mol
LogP-2.29
Rot. Bonds6

About (2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride

(2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride (PubChem CID 88619330) has the molecular formula C11H20ClNO4 and a molecular weight of 265.74 g/mol. Its IUPAC name is (2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride
PubChem CID88619330
Molecular FormulaC11H20ClNO4
Molecular Weight265.74 g/mol
Exact Mass265.11
IUPAC Name(2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride
SMILESC=COC(=O)CC(C[N+](C)(C)C)OC(C)=O.[Cl-]
InChIInChI=1S/C11H20NO4.ClH/c1-6-15-11(14)7-10(16-9(2)13)8-12(3,4)5;/h6,10H,1,7-8H2,2-5H3;1H/q+1;/p-1
InChIKeyJLPZPAQMNHHGOM-UHFFFAOYSA-M
XLogP-2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 5-2.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
CID 12905282
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;(E)-but-2-enedioic acid
CID 10286492
[(2R)-2-acetyloxy-4-[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyethoxy]-4-oxobutyl]-trimethylazanium
CID 126501440
3-acetyloxy-4-(trimethylazaniumyl)butanoate;ethanol;hydrochloride
CID 175496067
3-acetyloxy-4-(trimethylazaniumyl)butanoate;nitric acid
CID 175019232
(3R)-3-acetyloxy-4-(trimethylazaniumyl)butanoate;3-hydroxy-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 87307948
[(2S)-2-acetyloxy-3-carboxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 89059970
[(2R)-2-acetyloxy-3-carboxy-3,3-dideuteriopropyl]-trimethylazanium
CID 89059987
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium
CID 11952950

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride?
The IUPAC name of (2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride (CID 88619330) is (2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride.
What is the SMILES notation for (2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride?
The canonical SMILES for (2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride is C=COC(=O)CC(C[N+](C)(C)C)OC(C)=O.[Cl-].
What is the InChIKey of (2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride?
The InChIKey is JLPZPAQMNHHGOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20NO4.ClH/c1-6-15-11(14)7-10(16-9(2)13)8-12(3,4)5;/h6,10H,1,7-8H2,2-5H3;1H/q+1;/p-1.
What are the key properties of (2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride?
(2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride has a molecular weight of 265.74 g/mol, XLogP of -2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-4-ethenoxy-4-oxobutyl)-trimethylazanium chloride is sourced from PubChem (CID 88619330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).