azanium 2-hydroxy-2-methyl-3-oxoicosanoate

C21H43NO4 — CID 171853468

IUPACazanium 2-hydroxy-2-methyl-3-oxoicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].[NH4+]
InChIInChI=1S/C21H40O4.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;/h25H,3-18H2,1-2H3,(H,23,24);1H3
InChIKeyYWDLECKUXVJYGZ-UHFFFAOYSA-N
MW373.58 g/mol
LogP4.69
Rot. Bonds18

About azanium 2-hydroxy-2-methyl-3-oxoicosanoate

azanium 2-hydroxy-2-methyl-3-oxoicosanoate (PubChem CID 171853468) has the molecular formula C21H43NO4 and a molecular weight of 373.58 g/mol. Its IUPAC name is azanium 2-hydroxy-2-methyl-3-oxoicosanoate.

Molecular Properties

Compound Nameazanium 2-hydroxy-2-methyl-3-oxoicosanoate
PubChem CID171853468
Molecular FormulaC21H43NO4
Molecular Weight373.58 g/mol
Exact Mass373.32
IUPAC Nameazanium 2-hydroxy-2-methyl-3-oxoicosanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].[NH4+]
InChIInChI=1S/C21H40O4.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;/h25H,3-18H2,1-2H3,(H,23,24);1H3
InChIKeyYWDLECKUXVJYGZ-UHFFFAOYSA-N
XLogP4.69
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)
CID 24830974
sodium 2,2-dimethyl-3-oxotetradecanoate
CID 139662035
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
diazanium bis(decanoate)
CID 141069575
octaazanium;octakis(decanoate)
CID 20849288
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
2-amino-2-methylpentadecan-3-one
CID 116560229
2-fluoro-2-methyldecan-3-one
CID 14645302
2-amino-2-methyloctadecan-3-one
CID 175961283
3-ethyl-3-hydroxydecan-4-one
CID 103446891
1-amino-2-hydroxy-2-methyltetradecan-3-one
CID 141154227
azanium;heptanoate;tetrahydrate
CID 172723496

Frequently Asked Questions

What is the IUPAC name of azanium 2-hydroxy-2-methyl-3-oxoicosanoate?
The IUPAC name of azanium 2-hydroxy-2-methyl-3-oxoicosanoate (CID 171853468) is azanium 2-hydroxy-2-methyl-3-oxoicosanoate.
What is the SMILES notation for azanium 2-hydroxy-2-methyl-3-oxoicosanoate?
The canonical SMILES for azanium 2-hydroxy-2-methyl-3-oxoicosanoate is CCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-hydroxy-2-methyl-3-oxoicosanoate?
The InChIKey is YWDLECKUXVJYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;/h25H,3-18H2,1-2H3,(H,23,24);1H3.
What are the key properties of azanium 2-hydroxy-2-methyl-3-oxoicosanoate?
azanium 2-hydroxy-2-methyl-3-oxoicosanoate has a molecular weight of 373.58 g/mol, XLogP of 4.69, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-hydroxy-2-methyl-3-oxoicosanoate is sourced from PubChem (CID 171853468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).