2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate

C10H21NO4 — CID 87096007

IUPAC2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate
SMILESCC(=O)CCC(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C5H8O3/c1-6(2,3)4-5-7;1-4(6)2-3-5(7)8/h7H,4-5H2,1-3H3;2-3H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyOCXYLGBKDFYKKY-UHFFFAOYSA-M
MW219.28 g/mol
LogP-1.21
Rot. Bonds5

About 2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate

2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate (PubChem CID 87096007) has the molecular formula C10H21NO4 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate
PubChem CID87096007
Molecular FormulaC10H21NO4
Molecular Weight219.28 g/mol
Exact Mass219.15
IUPAC Name2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate
SMILESCC(=O)CCC(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C5H8O3/c1-6(2,3)4-5-7;1-4(6)2-3-5(7)8/h7H,4-5H2,1-3H3;2-3H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyOCXYLGBKDFYKKY-UHFFFAOYSA-M
XLogP-1.21
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528
2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide
CID 21127322
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
tris(4-oxopentanoate);vanadium
CID 157360073
copper bis(4-oxopentanoate)
CID 86599724
carbonic acid;hydrogen carbonate;2-hydroxyethyl(trimethyl)azanium
CID 173335741
2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate
CID 159467086
2-hydroxyethyl(trimethyl)azanium;carbamate;dihydrochloride
CID 23615624
formaldehyde;tris(4-oxopentanoate);rhodium(3+)
CID 22251172
dioxouranium(2+);bis(4-oxopentanoate)
CID 122625269
2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium
CID 21472941
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate (CID 87096007) is 2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate is CC(=O)CCC(=O)[O-].C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate?
The InChIKey is OCXYLGBKDFYKKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H14NO.C5H8O3/c1-6(2,3)4-5-7;1-4(6)2-3-5(7)8/h7H,4-5H2,1-3H3;2-3H2,1H3,(H,7,8)/q+1;/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate?
2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate has a molecular weight of 219.28 g/mol, XLogP of -1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;4-oxopentanoate is sourced from PubChem (CID 87096007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).