trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium

C12H24NO3+ — CID 90801109

IUPACtrimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium
SMILESCC(=O)CC(C[N+](C)(C)C)OC(=O)C(C)C
InChIInChI=1S/C12H24NO3/c1-9(2)12(15)16-11(7-10(3)14)8-13(4,5)6/h9,11H,7-8H2,1-6H3/q+1
InChIKeyCGJNSZLYYXEXGO-UHFFFAOYSA-N
MW230.33 g/mol
LogP1.24
Rot. Bonds6

About trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium

trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium (PubChem CID 90801109) has the molecular formula C12H24NO3+ and a molecular weight of 230.33 g/mol. Its IUPAC name is trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium
PubChem CID90801109
Molecular FormulaC12H24NO3+
Molecular Weight230.33 g/mol
Exact Mass230.18
IUPAC Nametrimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium
SMILESCC(=O)CC(C[N+](C)(C)C)OC(=O)C(C)C
InChIInChI=1S/C12H24NO3/c1-9(2)12(15)16-11(7-10(3)14)8-13(4,5)6/h9,11H,7-8H2,1-6H3/q+1
InChIKeyCGJNSZLYYXEXGO-UHFFFAOYSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
[(2S)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 18231
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium
CID 71309457
3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
(3R)-3-(2-carboxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 91825610
[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxy-3-carboxypropyl]-trimethylazanium;hydrochloride
CID 174606906
(3R)-3-[(2R)-2-hydroxy-3-methylbutanoyl]oxy-4-(trimethylazaniumyl)butanoate
CID 156960855
(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
CID 12905282
(2-acetyloxy-3-carboxypropyl)-trimethylazanium bromide
CID 85078131
trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride
CID 24835876

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium?
The IUPAC name of trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium (CID 90801109) is trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium.
What is the SMILES notation for trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium?
The canonical SMILES for trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium is CC(=O)CC(C[N+](C)(C)C)OC(=O)C(C)C.
What is the InChIKey of trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium?
The InChIKey is CGJNSZLYYXEXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO3/c1-9(2)12(15)16-11(7-10(3)14)8-13(4,5)6/h9,11H,7-8H2,1-6H3/q+1.
What are the key properties of trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium?
trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium has a molecular weight of 230.33 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium is sourced from PubChem (CID 90801109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).