3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate

C14H27NO4 — CID 176647892

IUPAC3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
SMILESCCC(C)(C)C(=O)OCCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C14H27NO4/c1-6-14(2,3)13(18)19-11-7-9-15(4,5)10-8-12(16)17/h6-11H2,1-5H3
InChIKeyLTNZESAUBFRKSX-UHFFFAOYSA-N
MW273.37 g/mol
LogP0.57
Rot. Bonds9

About 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate

3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate (PubChem CID 176647892) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate.

Molecular Properties

Compound Name3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
PubChem CID176647892
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate
SMILESCCC(C)(C)C(=O)OCCC[N+](C)(C)CCC(=O)[O-]
InChIInChI=1S/C14H27NO4/c1-6-14(2,3)13(18)19-11-7-9-15(4,5)10-8-12(16)17/h6-11H2,1-5H3
InChIKeyLTNZESAUBFRKSX-UHFFFAOYSA-N
XLogP0.57
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 50.57
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'}

Analyze 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 59280964
4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 134252110
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
3-[2-(2,2-dimethylbutanoylamino)ethyl-dimethylazaniumyl]propanoate
CID 123669324
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
3-[dimethyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]azaniumyl]propanoate
CID 134551571
bis(3-(2,2-dimethylbutanoyloxy)propyl-trimethylazanium);trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium;trichloride
CID 160559917
3-sulfanylpropyl 2,2-dimethylbutanoate
CID 89322969
tridecyl 2,2-dimethylbutanoate
CID 59651442

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate?
The IUPAC name of 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate (CID 176647892) is 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate.
What is the SMILES notation for 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate?
The canonical SMILES for 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate is CCC(C)(C)C(=O)OCCC[N+](C)(C)CCC(=O)[O-].
What is the InChIKey of 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate?
The InChIKey is LTNZESAUBFRKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-6-14(2,3)13(18)19-11-7-9-15(4,5)10-8-12(16)17/h6-11H2,1-5H3.
What are the key properties of 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate?
3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate has a molecular weight of 273.37 g/mol, XLogP of 0.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylbutanoyloxy)propyl-dimethylazaniumyl]propanoate is sourced from PubChem (CID 176647892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).