(2S)-2-azaniumyl-2-methyloctanoate

C9H19NO2 — CID 36689547

IUPAC(2S)-2-azaniumyl-2-methyloctanoate
SMILESCCCCCC[C@](C)([NH3+])C(=O)[O-]
InChIInChI=1S/C9H19NO2/c1-3-4-5-6-7-9(2,10)8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m0/s1
InChIKeyZVGFZQSYGLIZHE-VIFPVBQESA-N
MW173.26 g/mol
LogP-0.29
Rot. Bonds6

About (2S)-2-azaniumyl-2-methyloctanoate

(2S)-2-azaniumyl-2-methyloctanoate (PubChem CID 36689547) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (2S)-2-azaniumyl-2-methyloctanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-2-methyloctanoate
PubChem CID36689547
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(2S)-2-azaniumyl-2-methyloctanoate
SMILESCCCCCC[C@](C)([NH3+])C(=O)[O-]
InChIInChI=1S/C9H19NO2/c1-3-4-5-6-7-9(2,10)8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m0/s1
InChIKeyZVGFZQSYGLIZHE-VIFPVBQESA-N
XLogP-0.29
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 5-0.29
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

2-hexyl-2-methylpentadecanoate
CID 57350898
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
calcium 2,2-didodecylpropanedioate
CID 153423845
magnesium 2-dodecyl-2-propylpropanedioate
CID 153423975
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
2-methyl-2-(methylazaniumyl)dodecanoate
CID 139609233
magnesium 2-tert-butyl-2-undecylpropanedioate
CID 153423754
lithium;potassium;2-dodecyl-2-propylpropanedioate
CID 139412090
aluminum tris(2,2-ditert-butyloctadecanoate)
CID 173347766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-2-methyloctanoate?
The IUPAC name of (2S)-2-azaniumyl-2-methyloctanoate (CID 36689547) is (2S)-2-azaniumyl-2-methyloctanoate.
What is the SMILES notation for (2S)-2-azaniumyl-2-methyloctanoate?
The canonical SMILES for (2S)-2-azaniumyl-2-methyloctanoate is CCCCCC[C@](C)([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-2-methyloctanoate?
The InChIKey is ZVGFZQSYGLIZHE-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-4-5-6-7-9(2,10)8(11)12/h3-7,10H2,1-2H3,(H,11,12)/t9-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-2-methyloctanoate?
(2S)-2-azaniumyl-2-methyloctanoate has a molecular weight of 173.26 g/mol, XLogP of -0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-2-methyloctanoate is sourced from PubChem (CID 36689547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).