3-methyl-2-(trimethylazaniumyl)pentanoate

C9H19NO2 — CID 157010299

IUPAC3-methyl-2-(trimethylazaniumyl)pentanoate
SMILESCCC(C)C(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C9H19NO2/c1-6-7(2)8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3
InChIKeyWEFWRGFGKPRQQC-UHFFFAOYSA-N
MW173.26 g/mol
LogP-0.14
Rot. Bonds4

About 3-methyl-2-(trimethylazaniumyl)pentanoate

3-methyl-2-(trimethylazaniumyl)pentanoate (PubChem CID 157010299) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-methyl-2-(trimethylazaniumyl)pentanoate.

Molecular Properties

Compound Name3-methyl-2-(trimethylazaniumyl)pentanoate
PubChem CID157010299
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name3-methyl-2-(trimethylazaniumyl)pentanoate
SMILESCCC(C)C(C(=O)[O-])[N+](C)(C)C
InChIInChI=1S/C9H19NO2/c1-6-7(2)8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3
InChIKeyWEFWRGFGKPRQQC-UHFFFAOYSA-N
XLogP-0.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azanium (2S,3S)-2-amino-3-methylpentanoate
CID 77105060
2-methylbutanoate
CID 91073357
copper;bis((2S,3S)-2-amino-3-methylpentanoate);hydrate
CID 139146135
magnesium bis(2-methylbutanoate)
CID 88739715
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
bis(2-methylbutanoate);niobium(2+)
CID 18939928
(2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
CID 6956443
calcium;bis((2S,3S)-3-methyl-2-nitrosopentanoate);dihydrate
CID 141294411
3-(trimethylazaniumyl)pentanoate
CID 141479827
strontium bis(2-hydroxypropanoate)
CID 91886528
tris(2-ethylbutanoate);niobium(3+)
CID 173096666
magnesium 2-ethylpropanedioate
CID 22261989

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trimethylazaniumyl)pentanoate?
The IUPAC name of 3-methyl-2-(trimethylazaniumyl)pentanoate (CID 157010299) is 3-methyl-2-(trimethylazaniumyl)pentanoate.
What is the SMILES notation for 3-methyl-2-(trimethylazaniumyl)pentanoate?
The canonical SMILES for 3-methyl-2-(trimethylazaniumyl)pentanoate is CCC(C)C(C(=O)[O-])[N+](C)(C)C.
What is the InChIKey of 3-methyl-2-(trimethylazaniumyl)pentanoate?
The InChIKey is WEFWRGFGKPRQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-6-7(2)8(9(11)12)10(3,4)5/h7-8H,6H2,1-5H3.
What are the key properties of 3-methyl-2-(trimethylazaniumyl)pentanoate?
3-methyl-2-(trimethylazaniumyl)pentanoate has a molecular weight of 173.26 g/mol, XLogP of -0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trimethylazaniumyl)pentanoate is sourced from PubChem (CID 157010299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).