4-[diethyl(methyl)azaniumyl]butanoate

C9H19NO2 — CID 90655208

IUPAC4-[diethyl(methyl)azaniumyl]butanoate
SMILESCC[N+](C)(CC)CCCC(=O)[O-]
InChIInChI=1S/C9H19NO2/c1-4-10(3,5-2)8-6-7-9(11)12/h4-8H2,1-3H3
InChIKeyJVRBBPXITQNGAX-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.00
Rot. Bonds6

About 4-[diethyl(methyl)azaniumyl]butanoate

4-[diethyl(methyl)azaniumyl]butanoate (PubChem CID 90655208) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 4-[diethyl(methyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[diethyl(methyl)azaniumyl]butanoate
PubChem CID90655208
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name4-[diethyl(methyl)azaniumyl]butanoate
SMILESCC[N+](C)(CC)CCCC(=O)[O-]
InChIInChI=1S/C9H19NO2/c1-4-10(3,5-2)8-6-7-9(11)12/h4-8H2,1-3H3
InChIKeyJVRBBPXITQNGAX-UHFFFAOYSA-N
XLogP0.00
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Gamma-Butyrobetaine
CID 725
(3-Carboxypropyl)trimethylammonium chloride
CID 22620
4-Trimethylammoniobutanoate
CID 134
Carpronium Chloride
CID 25804
3-Carboxy-N-(2-Fluoroethyl)-N,N-Dimethylpropan-1-Aminium
CID 70673858
1-(3-Carboxypropyl)-1-Methylpyrrolidin-1-Ium
CID 21578870
Carpronium
CID 2582
3-carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1-aminium chloride
CID 70673857
4-(Trimethylammonio)pentanoate
CID 90655245
Butyric acid, 4-(diethylamino)-
CID 44844
Ethyl 4-(dimethylamino)butyrate
CID 30904
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997

Frequently Asked Questions

What is the IUPAC name of 4-[diethyl(methyl)azaniumyl]butanoate?
The IUPAC name of 4-[diethyl(methyl)azaniumyl]butanoate (CID 90655208) is 4-[diethyl(methyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[diethyl(methyl)azaniumyl]butanoate?
The canonical SMILES for 4-[diethyl(methyl)azaniumyl]butanoate is CC[N+](C)(CC)CCCC(=O)[O-].
What is the InChIKey of 4-[diethyl(methyl)azaniumyl]butanoate?
The InChIKey is JVRBBPXITQNGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-10(3,5-2)8-6-7-9(11)12/h4-8H2,1-3H3.
What are the key properties of 4-[diethyl(methyl)azaniumyl]butanoate?
4-[diethyl(methyl)azaniumyl]butanoate has a molecular weight of 173.26 g/mol, XLogP of 0.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diethyl(methyl)azaniumyl]butanoate is sourced from PubChem (CID 90655208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).