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

C19H38NO6+ — CID 91323271

IUPAC2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate
SMILESCCC(=O)OC.COC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C15H30NO4.C4H8O2/c1-14(2,12(17)19-8)11-15(3,4)13(18)20-10-9-16(5,6)7;1-3-4(5)6-2/h9-11H2,1-8H3;3H2,1-2H3/q+1;
InChIKeyQEGXFNWUJSVNBQ-UHFFFAOYSA-N
MW376.51 g/mol
LogP2.42
Rot. Bonds8

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

2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate (PubChem CID 91323271) has the molecular formula C19H38NO6+ and a molecular weight of 376.51 g/mol. Its IUPAC name is 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate.

Molecular Properties

Compound Name2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate
PubChem CID91323271
Molecular FormulaC19H38NO6+
Molecular Weight376.51 g/mol
Exact Mass376.27
IUPAC Name2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate
SMILESCCC(=O)OC.COC(=O)C(C)(C)CC(C)(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C15H30NO4.C4H8O2/c1-14(2,12(17)19-8)11-15(3,4)13(18)20-10-9-16(5,6)7;1-3-4(5)6-2/h9-11H2,1-8H3;3H2,1-2H3/q+1;
InChIKeyQEGXFNWUJSVNBQ-UHFFFAOYSA-N
XLogP2.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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;methyl propanoate?
The IUPAC name of 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate (CID 91323271) is 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate.
What is the SMILES notation for 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate?
The canonical SMILES for 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate is CCC(=O)OC.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;methyl propanoate?
The InChIKey is QEGXFNWUJSVNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30NO4.C4H8O2/c1-14(2,12(17)19-8)11-15(3,4)13(18)20-10-9-16(5,6)7;1-3-4(5)6-2/h9-11H2,1-8H3;3H2,1-2H3/q+1;.
What are the key properties of 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate?
2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate has a molecular weight of 376.51 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl-trimethylazanium;methyl propanoate is sourced from PubChem (CID 91323271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).