[2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium

C12H24NO3+ — CID 102208996

IUPAC[2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium
SMILESCCC(C)C(=O)C(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-9(2)12(16)10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1
InChIKeyNCQGGOPYKIZBRN-UHFFFAOYSA-O
MW230.33 g/mol
LogP1.40
Rot. Bonds7

About [2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium

[2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium (PubChem CID 102208996) has the molecular formula C12H24NO3+ and a molecular weight of 230.33 g/mol. Its IUPAC name is [2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium
PubChem CID102208996
Molecular FormulaC12H24NO3+
Molecular Weight230.33 g/mol
Exact Mass230.18
IUPAC Name[2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium
SMILESCCC(C)C(=O)C(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C12H23NO3/c1-6-9(2)12(16)10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1
InChIKeyNCQGGOPYKIZBRN-UHFFFAOYSA-O
XLogP1.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium
CID 124825802
[3-carboxy-2-(propanoylamino)propyl]-trimethylazanium
CID 13393107
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
(2S)-2-ethylbutanedioic acid
CID 6997245
CID 88513173
CID 88513173
[(2S)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium
CID 88607346
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
carbonic acid;2-hydroxypropyl(trimethyl)azanium
CID 174974136

Frequently Asked Questions

What is the IUPAC name of [2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium?
The IUPAC name of [2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium (CID 102208996) is [2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium.
What is the SMILES notation for [2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium?
The canonical SMILES for [2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium is CCC(C)C(=O)C(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium?
The InChIKey is NCQGGOPYKIZBRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23NO3/c1-6-9(2)12(16)10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1.
What are the key properties of [2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium?
[2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium has a molecular weight of 230.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxymethyl)-4-methyl-3-oxohexyl]-trimethylazanium is sourced from PubChem (CID 102208996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).