3-(dodecylazaniumyl)propanoate

C15H31NO2 — CID 59269989

IUPAC3-(dodecylazaniumyl)propanoate
SMILESCCCCCCCCCCCC[NH2+]CCC(=O)[O-]
InChIInChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15(17)18/h16H,2-14H2,1H3,(H,17,18)
InChIKeyAEDQNOLIADXSBB-UHFFFAOYSA-N
MW257.42 g/mol
LogP1.61
Rot. Bonds14

About 3-(dodecylazaniumyl)propanoate

3-(dodecylazaniumyl)propanoate (PubChem CID 59269989) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 3-(dodecylazaniumyl)propanoate.

Molecular Properties

Compound Name3-(dodecylazaniumyl)propanoate
PubChem CID59269989
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name3-(dodecylazaniumyl)propanoate
SMILESCCCCCCCCCCCC[NH2+]CCC(=O)[O-]
InChIInChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15(17)18/h16H,2-14H2,1H3,(H,17,18)
InChIKeyAEDQNOLIADXSBB-UHFFFAOYSA-N
XLogP1.61
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dodecylazaniumyl)propanoate?
The IUPAC name of 3-(dodecylazaniumyl)propanoate (CID 59269989) is 3-(dodecylazaniumyl)propanoate.
What is the SMILES notation for 3-(dodecylazaniumyl)propanoate?
The canonical SMILES for 3-(dodecylazaniumyl)propanoate is CCCCCCCCCCCC[NH2+]CCC(=O)[O-].
What is the InChIKey of 3-(dodecylazaniumyl)propanoate?
The InChIKey is AEDQNOLIADXSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15(17)18/h16H,2-14H2,1H3,(H,17,18).
What are the key properties of 3-(dodecylazaniumyl)propanoate?
3-(dodecylazaniumyl)propanoate has a molecular weight of 257.42 g/mol, XLogP of 1.61, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecylazaniumyl)propanoate is sourced from PubChem (CID 59269989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).