3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate

C11H21NO4 — CID 175759991

IUPAC3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate
SMILES[2H]C([2H])([2H])C(C(O)(CC(=O)[O-])C(=O)CC)[N+](C)(C)C
InChIInChI=1S/C11H21NO4/c1-6-9(13)11(16,7-10(14)15)8(2)12(3,4)5/h8,16H,6-7H2,1-5H3/i2D3
InChIKeyUUCDSIGKWSWFMJ-BMSJAHLVSA-N
MW234.31 g/mol
LogP-1.07
Rot. Bonds7

About 3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate

3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate (PubChem CID 175759991) has the molecular formula C11H21NO4 and a molecular weight of 234.31 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate.

Molecular Properties

Compound Name3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate
PubChem CID175759991
Molecular FormulaC11H21NO4
Molecular Weight234.31 g/mol
Exact Mass234.17
IUPAC Name3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate
SMILES[2H]C([2H])([2H])C(C(O)(CC(=O)[O-])C(=O)CC)[N+](C)(C)C
InChIInChI=1S/C11H21NO4/c1-6-9(13)11(16,7-10(14)15)8(2)12(3,4)5/h8,16H,6-7H2,1-5H3/i2D3
InChIKeyUUCDSIGKWSWFMJ-BMSJAHLVSA-N
XLogP-1.07
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 5-1.07
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

3-hydroxy-3-[[4-(2-methylpropyl)phenyl]-(trimethylazaniumyl)methyl]-4-oxohexanoate;hydrochloride
CID 131713075
3-hexanoyl-3-hydroxy-5-oxo-4-(trimethylazaniumyl)decanoate
CID 141255232
3-[cyclohexyl-(trimethylazaniumyl)methyl]-3-hydroxy-4-oxopentanoate chloride
CID 131715698
propanoate;hydrate
CID 19032208
propanoate;tin(4+)
CID 167712674
propanoate;uranium(4+)
CID 51035197
propanoate;rubidium(1+)
CID 23716263
CID 57352970
CID 57352970
copper(1+);propanoate
CID 22149607
europium(2+);propanoate
CID 88778777
trisodium;propanoate
CID 86625665
indium(1+);propanoate
CID 101213769

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate?
The IUPAC name of 3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate (CID 175759991) is 3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate.
What is the SMILES notation for 3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate?
The canonical SMILES for 3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate is [2H]C([2H])([2H])C(C(O)(CC(=O)[O-])C(=O)CC)[N+](C)(C)C.
What is the InChIKey of 3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate?
The InChIKey is UUCDSIGKWSWFMJ-BMSJAHLVSA-N. The full InChI is InChI=1S/C11H21NO4/c1-6-9(13)11(16,7-10(14)15)8(2)12(3,4)5/h8,16H,6-7H2,1-5H3/i2D3.
What are the key properties of 3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate?
3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate has a molecular weight of 234.31 g/mol, XLogP of -1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-3-[2,2,2-trideuterio-1-(trimethylazaniumyl)ethyl]hexanoate is sourced from PubChem (CID 175759991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).