3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium

C15H28NO6+ — CID 88981219

IUPAC3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium
SMILESCC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C15H28NO6/c1-12(17)21-10-15(3,11-22-13(2)18)14(19)20-9-7-8-16(4,5)6/h7-11H2,1-6H3/q+1
InChIKeyNQKHJHJIPLKTHF-UHFFFAOYSA-N
MW318.39 g/mol
LogP0.76
Rot. Bonds9

About 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium

3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium (PubChem CID 88981219) has the molecular formula C15H28NO6+ and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium
PubChem CID88981219
Molecular FormulaC15H28NO6+
Molecular Weight318.39 g/mol
Exact Mass318.19
IUPAC Name3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium
SMILESCC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C15H28NO6/c1-12(17)21-10-15(3,11-22-13(2)18)14(19)20-9-7-8-16(4,5)6/h7-11H2,1-6H3/q+1
InChIKeyNQKHJHJIPLKTHF-UHFFFAOYSA-N
XLogP0.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethoxy)ethyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
CID 118000170
3-[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-3-[2-[[2-[[(2S)-2-[(2S)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium;sulfane;dibromide
CID 157419579
prop-2-enyl 2-(acetyloxymethyl)-3-methoxy-2-methylpropanoate
CID 126624457
3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 88981439
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
3-[2-(3-hydroxypropoxycarbonyloxymethyl)-3-[2-[[2-(3-hydroxypropoxycarbonyloxymethyl)-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 58311958
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
CID 160559917
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
CID 158732412
CID 158732412
3-[2-(acetyloxymethyl)-3-[8-[4-[[[4-[[4-(5-ethoxycarbonyloxypentylcarbamoylamino)phenyl]methylcarbamoyl]benzoyl]amino]methyl]phenyl]-7-oxooctoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
CID 158473185

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium?
The IUPAC name of 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium (CID 88981219) is 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium.
What is the SMILES notation for 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium?
The canonical SMILES for 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium is CC(=O)OCC(C)(COC(C)=O)C(=O)OCCC[N+](C)(C)C.
What is the InChIKey of 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium?
The InChIKey is NQKHJHJIPLKTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28NO6/c1-12(17)21-10-15(3,11-22-13(2)18)14(19)20-9-7-8-16(4,5)6/h7-11H2,1-6H3/q+1.
What are the key properties of 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium?
3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium has a molecular weight of 318.39 g/mol, XLogP of 0.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoyl]oxypropyl-trimethylazanium is sourced from PubChem (CID 88981219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).