2-methyl-2-(methylazaniumyl)dodecanoate

C14H29NO2 — CID 139609233

IUPAC2-methyl-2-(methylazaniumyl)dodecanoate
SMILESCCCCCCCCCCC(C)([NH2+]C)C(=O)[O-]
InChIInChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-12-14(2,15-3)13(16)17/h15H,4-12H2,1-3H3,(H,16,17)
InChIKeyBCDGJNBZPAZVKZ-UHFFFAOYSA-N
MW243.39 g/mol
LogP1.22
Rot. Bonds11

About 2-methyl-2-(methylazaniumyl)dodecanoate

2-methyl-2-(methylazaniumyl)dodecanoate (PubChem CID 139609233) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is 2-methyl-2-(methylazaniumyl)dodecanoate.

Molecular Properties

Compound Name2-methyl-2-(methylazaniumyl)dodecanoate
PubChem CID139609233
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name2-methyl-2-(methylazaniumyl)dodecanoate
SMILESCCCCCCCCCCC(C)([NH2+]C)C(=O)[O-]
InChIInChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-12-14(2,15-3)13(16)17/h15H,4-12H2,1-3H3,(H,16,17)
InChIKeyBCDGJNBZPAZVKZ-UHFFFAOYSA-N
XLogP1.22
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(methylazaniumyl)dodecanoate 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

2-hexyl-2-methylpentadecanoate
CID 57350898
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
calcium 2,2-didodecylpropanedioate
CID 153423845
(2S)-2-azaniumyl-2-methyloctanoate
CID 36689547
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
copper(1+);2,2-dimethylheptanoate
CID 159491834
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
dilithium;2-tert-butyl-2-heptylpropanedioate
CID 139411367
magnesium 2-tert-butyl-2-undecylpropanedioate
CID 153423754
aluminum tris(2,2-ditert-butyloctadecanoate)
CID 173347766
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364
lithium;sodium;2-dodecyl-2-nonylpropanedioate
CID 139411097

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylazaniumyl)dodecanoate?
The IUPAC name of 2-methyl-2-(methylazaniumyl)dodecanoate (CID 139609233) is 2-methyl-2-(methylazaniumyl)dodecanoate.
What is the SMILES notation for 2-methyl-2-(methylazaniumyl)dodecanoate?
The canonical SMILES for 2-methyl-2-(methylazaniumyl)dodecanoate is CCCCCCCCCCC(C)([NH2+]C)C(=O)[O-].
What is the InChIKey of 2-methyl-2-(methylazaniumyl)dodecanoate?
The InChIKey is BCDGJNBZPAZVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-12-14(2,15-3)13(16)17/h15H,4-12H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-2-(methylazaniumyl)dodecanoate?
2-methyl-2-(methylazaniumyl)dodecanoate has a molecular weight of 243.39 g/mol, XLogP of 1.22, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylazaniumyl)dodecanoate is sourced from PubChem (CID 139609233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).