11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate

C16H31NO4 — CID 154704683

IUPAC11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
SMILESC[N+](C)(C)CCOC(=O)CCCCCCCCCC(=O)[O-]
InChIInChI=1S/C16H31NO4/c1-17(2,3)13-14-21-16(20)12-10-8-6-4-5-7-9-11-15(18)19/h4-14H2,1-3H3
InChIKeyDZQAFYCPXWUEJE-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.50
Rot. Bonds13

About 11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate

11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate (PubChem CID 154704683) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate.

Molecular Properties

Compound Name11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
PubChem CID154704683
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
SMILESC[N+](C)(C)CCOC(=O)CCCCCCCCCC(=O)[O-]
InChIInChI=1S/C16H31NO4/c1-17(2,3)13-14-21-16(20)12-10-8-6-4-5-7-9-11-15(18)19/h4-14H2,1-3H3
InChIKeyDZQAFYCPXWUEJE-UHFFFAOYSA-N
XLogP1.50
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[8-oxo-8-[2-(trimethylazaniumyl)ethoxy]octanoyl]oxyethyl]azanium;hydrochloride
CID 133112697
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate
CID 20517212
16-(trimethylazaniumyl)hexadecanoate
CID 172771890
14-(trimethylazaniumyl)tetradecanoate
CID 172851889
2-(4-chlorobutanoyloxy)ethyl-trimethylazanium
CID 90374821
9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
propyl dodecanoate;2-(trimethylazaniumyl)acetate
CID 23093438
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063

Frequently Asked Questions

What is the IUPAC name of 11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate?
The IUPAC name of 11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate (CID 154704683) is 11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate.
What is the SMILES notation for 11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate?
The canonical SMILES for 11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate is C[N+](C)(C)CCOC(=O)CCCCCCCCCC(=O)[O-].
What is the InChIKey of 11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate?
The InChIKey is DZQAFYCPXWUEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-17(2,3)13-14-21-16(20)12-10-8-6-4-5-7-9-11-15(18)19/h4-14H2,1-3H3.
What are the key properties of 11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate?
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate has a molecular weight of 301.43 g/mol, XLogP of 1.50, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate is sourced from PubChem (CID 154704683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).