5-[butyl(methyl)azaniumyl]pentanoate

C10H21NO2 — CID 28972345

IUPAC5-[butyl(methyl)azaniumyl]pentanoate
SMILESCCCC[NH+](C)CCCCC(=O)[O-]
InChIInChI=1S/C10H21NO2/c1-3-4-8-11(2)9-6-5-7-10(12)13/h3-9H2,1-2H3,(H,12,13)
InChIKeyCJNUQUPJVCZJOE-UHFFFAOYSA-N
MW187.28 g/mol
LogP-0.78
Rot. Bonds8

About 5-[butyl(methyl)azaniumyl]pentanoate

5-[butyl(methyl)azaniumyl]pentanoate (PubChem CID 28972345) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 5-[butyl(methyl)azaniumyl]pentanoate.

Molecular Properties

Compound Name5-[butyl(methyl)azaniumyl]pentanoate
PubChem CID28972345
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name5-[butyl(methyl)azaniumyl]pentanoate
SMILESCCCC[NH+](C)CCCCC(=O)[O-]
InChIInChI=1S/C10H21NO2/c1-3-4-8-11(2)9-6-5-7-10(12)13/h3-9H2,1-2H3,(H,12,13)
InChIKeyCJNUQUPJVCZJOE-UHFFFAOYSA-N
XLogP-0.78
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 5-0.78
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

ethyl-methyl-tetradecylazanium;octadecanoate
CID 134501498
5-(dibutylazaniumyl)pentanoate
CID 28983390
didecyl(methyl)azanium acetate
CID 122696251
dimethyl(octadecyl)azanium;hexadecanoate
CID 21223193
decyl(dimethyl)azanium;hexanoate
CID 87523798
diethyl(methyl)azanium;pentanoate
CID 87523267
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
methyl-pentadecyl-propan-2-ylazanium;octadecanoate
CID 134501326
dodecanoate;tripropylazanium
CID 139301601
4-[butyl(ethyl)azaniumyl]butanoate
CID 42233866

Frequently Asked Questions

What is the IUPAC name of 5-[butyl(methyl)azaniumyl]pentanoate?
The IUPAC name of 5-[butyl(methyl)azaniumyl]pentanoate (CID 28972345) is 5-[butyl(methyl)azaniumyl]pentanoate.
What is the SMILES notation for 5-[butyl(methyl)azaniumyl]pentanoate?
The canonical SMILES for 5-[butyl(methyl)azaniumyl]pentanoate is CCCC[NH+](C)CCCCC(=O)[O-].
What is the InChIKey of 5-[butyl(methyl)azaniumyl]pentanoate?
The InChIKey is CJNUQUPJVCZJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-4-8-11(2)9-6-5-7-10(12)13/h3-9H2,1-2H3,(H,12,13).
What are the key properties of 5-[butyl(methyl)azaniumyl]pentanoate?
5-[butyl(methyl)azaniumyl]pentanoate has a molecular weight of 187.28 g/mol, XLogP of -0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl(methyl)azaniumyl]pentanoate is sourced from PubChem (CID 28972345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).