5-(dibutylazaniumyl)pentanoate

C13H27NO2 — CID 28983390

IUPAC5-(dibutylazaniumyl)pentanoate
SMILESCCCC[NH+](CCCC)CCCCC(=O)[O-]
InChIInChI=1S/C13H27NO2/c1-3-5-10-14(11-6-4-2)12-8-7-9-13(15)16/h3-12H2,1-2H3,(H,15,16)
InChIKeyTUJAMPMPMLECHY-UHFFFAOYSA-N
MW229.36 g/mol
LogP0.39
Rot. Bonds11

About 5-(dibutylazaniumyl)pentanoate

5-(dibutylazaniumyl)pentanoate (PubChem CID 28983390) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 5-(dibutylazaniumyl)pentanoate.

Molecular Properties

Compound Name5-(dibutylazaniumyl)pentanoate
PubChem CID28983390
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name5-(dibutylazaniumyl)pentanoate
SMILESCCCC[NH+](CCCC)CCCCC(=O)[O-]
InChIInChI=1S/C13H27NO2/c1-3-5-10-14(11-6-4-2)12-8-7-9-13(15)16/h3-12H2,1-2H3,(H,15,16)
InChIKeyTUJAMPMPMLECHY-UHFFFAOYSA-N
XLogP0.39
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 50.39
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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Related Compounds

5-[butyl(methyl)azaniumyl]pentanoate
CID 28972345
dodecanoate;tripropylazanium
CID 139301601
4-[butyl(ethyl)azaniumyl]butanoate
CID 42233866
tris(2-hydroxyethyl)azanium;undecanoate
CID 142313792
dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
decyl(dimethyl)azanium;hexanoate
CID 87523798
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
4-(diethylazaniumyl)butanoate
CID 38988212
potassium heptadecanoate
CID 23668524
iron(3+);tris(tridecanoate)
CID 22072700

Frequently Asked Questions

What is the IUPAC name of 5-(dibutylazaniumyl)pentanoate?
The IUPAC name of 5-(dibutylazaniumyl)pentanoate (CID 28983390) is 5-(dibutylazaniumyl)pentanoate.
What is the SMILES notation for 5-(dibutylazaniumyl)pentanoate?
The canonical SMILES for 5-(dibutylazaniumyl)pentanoate is CCCC[NH+](CCCC)CCCCC(=O)[O-].
What is the InChIKey of 5-(dibutylazaniumyl)pentanoate?
The InChIKey is TUJAMPMPMLECHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-3-5-10-14(11-6-4-2)12-8-7-9-13(15)16/h3-12H2,1-2H3,(H,15,16).
What are the key properties of 5-(dibutylazaniumyl)pentanoate?
5-(dibutylazaniumyl)pentanoate has a molecular weight of 229.36 g/mol, XLogP of 0.39, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dibutylazaniumyl)pentanoate is sourced from PubChem (CID 28983390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).