azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate

C15H33NO3 — CID 155776897

IUPACazanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate
SMILESCC(C)(C)CCCCCCCC(CCO)C(=O)[O-].[NH4+]
InChIInChI=1S/C15H30O3.H3N/c1-15(2,3)11-8-6-4-5-7-9-13(10-12-16)14(17)18;/h13,16H,4-12H2,1-3H3,(H,17,18);1H3
InChIKeyJRNQGXZELKXGJF-UHFFFAOYSA-N
MW275.43 g/mol
LogP2.89
Rot. Bonds10

About azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate

azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate (PubChem CID 155776897) has the molecular formula C15H33NO3 and a molecular weight of 275.43 g/mol. Its IUPAC name is azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate.

Molecular Properties

Compound Nameazanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate
PubChem CID155776897
Molecular FormulaC15H33NO3
Molecular Weight275.43 g/mol
Exact Mass275.25
IUPAC Nameazanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate
SMILESCC(C)(C)CCCCCCCC(CCO)C(=O)[O-].[NH4+]
InChIInChI=1S/C15H30O3.H3N/c1-15(2,3)11-8-6-4-5-7-9-13(10-12-16)14(17)18;/h13,16H,4-12H2,1-3H3,(H,17,18);1H3
InChIKeyJRNQGXZELKXGJF-UHFFFAOYSA-N
XLogP2.89
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;2-(6,6-dimethylheptyl)propanedioate
CID 140613543
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
azanium 19,19-dimethylicosanoate
CID 141464670
calcium;7,7-dimethyloctanoate;7-methyloctanoate
CID 56843801
bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)
CID 173076420
2-(6,6-dimethylheptyl)-8,8-dimethylnonan-1-ol
CID 129034366
calcium;6,6-dimethylheptanoate;8,8-dimethylnonanoate
CID 56844065
7,7-dimethyloctanoate
CID 21225528
2,9,9-trimethyldecanoic acid
CID 142774628
magnesium bis(2-propyldodecanoate)
CID 21393972
bis(7,7-dimethyloctanoate);manganese(2+)
CID 22315822

Frequently Asked Questions

What is the IUPAC name of azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate?
The IUPAC name of azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate (CID 155776897) is azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate.
What is the SMILES notation for azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate?
The canonical SMILES for azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate is CC(C)(C)CCCCCCCC(CCO)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate?
The InChIKey is JRNQGXZELKXGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3.H3N/c1-15(2,3)11-8-6-4-5-7-9-13(10-12-16)14(17)18;/h13,16H,4-12H2,1-3H3,(H,17,18);1H3.
What are the key properties of azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate?
azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate has a molecular weight of 275.43 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-(2-hydroxyethyl)-10,10-dimethylundecanoate is sourced from PubChem (CID 155776897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).