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

C14H28NO4+ — CID 20726369

IUPAC2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium
SMILESCOC(=O)C(C)CC(C)(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C14H28NO4/c1-11(12(16)18-7)10-14(2,3)13(17)19-9-8-15(4,5)6/h11H,8-10H2,1-7H3/q+1
InChIKeyGPBIESYUTAOBJD-UHFFFAOYSA-N
MW274.38 g/mol
LogP1.46
Rot. Bonds7

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

2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium (PubChem CID 20726369) has the molecular formula C14H28NO4+ and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium
PubChem CID20726369
Molecular FormulaC14H28NO4+
Molecular Weight274.38 g/mol
Exact Mass274.20
IUPAC Name2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium
SMILESCOC(=O)C(C)CC(C)(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C14H28NO4/c1-11(12(16)18-7)10-14(2,3)13(17)19-9-8-15(4,5)6/h11H,8-10H2,1-7H3/q+1
InChIKeyGPBIESYUTAOBJD-UHFFFAOYSA-N
XLogP1.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 51.46
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-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium (CID 20726369) is 2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium is COC(=O)C(C)CC(C)(C)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium?
The InChIKey is GPBIESYUTAOBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO4/c1-11(12(16)18-7)10-14(2,3)13(17)19-9-8-15(4,5)6/h11H,8-10H2,1-7H3/q+1.
What are the key properties of 2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium?
2-(5-methoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium has a molecular weight of 274.38 g/mol, XLogP of 1.46, 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-trimethyl-5-oxopentanoyl)oxyethyl-trimethylazanium is sourced from PubChem (CID 20726369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).