2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium

C15H30NO4+ — CID 58587057

IUPAC2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium
SMILESCOC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C15H30NO4/c1-14(2,12(17)19-8)11-15(3,4)13(18)20-10-9-16(5,6)7/h9-11H2,1-8H3/q+1
InChIKeyRELDYFDFQCUGCY-UHFFFAOYSA-N
MW288.41 g/mol
LogP1.85
Rot. Bonds7

About 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium

2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium (PubChem CID 58587057) has the molecular formula C15H30NO4+ and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium
PubChem CID58587057
Molecular FormulaC15H30NO4+
Molecular Weight288.41 g/mol
Exact Mass288.22
IUPAC Name2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium
SMILESCOC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C15H30NO4/c1-14(2,12(17)19-8)11-15(3,4)13(18)20-10-9-16(5,6)7/h9-11H2,1-8H3/q+1
InChIKeyRELDYFDFQCUGCY-UHFFFAOYSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium (CID 58587057) is 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium is COC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium?
The InChIKey is RELDYFDFQCUGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30NO4/c1-14(2,12(17)19-8)11-15(3,4)13(18)20-10-9-16(5,6)7/h9-11H2,1-8H3/q+1.
What are the key properties of 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium?
2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium has a molecular weight of 288.41 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium is sourced from PubChem (CID 58587057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).