5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate

C13H26N2O3 — CID 18721534

IUPAC5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate
SMILESCCC(CC(C)C(=O)NCCC[NH+](C)C)C(=O)[O-]
InChIInChI=1S/C13H26N2O3/c1-5-11(13(17)18)9-10(2)12(16)14-7-6-8-15(3)4/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyFMFOFRFWJXUZHK-UHFFFAOYSA-N
MW258.36 g/mol
LogP-1.56
Rot. Bonds9

About 5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate

5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate (PubChem CID 18721534) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate.

Molecular Properties

Compound Name5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate
PubChem CID18721534
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate
SMILESCCC(CC(C)C(=O)NCCC[NH+](C)C)C(=O)[O-]
InChIInChI=1S/C13H26N2O3/c1-5-11(13(17)18)9-10(2)12(16)14-7-6-8-15(3)4/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyFMFOFRFWJXUZHK-UHFFFAOYSA-N
XLogP-1.56
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 5-1.56
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

dimethyl-[3-(2-methylpropanoylamino)propyl]azanium chloride
CID 88863969
lithium 2-ethyl-4-methylpentanedioate
CID 140808023
4-ethyl-N-(2-fluoroethyl)-2-methyl-5-oxohexanamide
CID 58690119
azane;N'-decyl-2-ethyl-4-methylpentanediamide;methane
CID 160939123
N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide
CID 90068818
7-butoxy-2-ethyl-6-methyl-7-oxo-4-(propan-2-ylcarbamoyl)heptanoate
CID 23528127
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
lithium 2-ethylbutanoate
CID 23681528
3-(ethoxycarbonylamino)propyl-dimethylazanium chloride
CID 86735956
dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate
CID 88804542
N-(6-chlorohexyl)-2-methylbutanamide
CID 107846649
N-(5-chloropentyl)-2-methylbutanamide
CID 107321428

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate?
The IUPAC name of 5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate (CID 18721534) is 5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate.
What is the SMILES notation for 5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate?
The canonical SMILES for 5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate is CCC(CC(C)C(=O)NCCC[NH+](C)C)C(=O)[O-].
What is the InChIKey of 5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate?
The InChIKey is FMFOFRFWJXUZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-11(13(17)18)9-10(2)12(16)14-7-6-8-15(3)4/h10-11H,5-9H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate?
5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate has a molecular weight of 258.36 g/mol, XLogP of -1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylazaniumyl)propylamino]-2-ethyl-4-methyl-5-oxopentanoate is sourced from PubChem (CID 18721534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).