3,4-dihydroxy-4-oxobutanoate;tetramethylazanium

C8H17NO5 — CID 139832074

IUPAC3,4-dihydroxy-4-oxobutanoate;tetramethylazanium
SMILESC[N+](C)(C)C.O=C([O-])CC(O)C(=O)O
InChIInChI=1S/C4H12N.C4H6O5/c1-5(2,3)4;5-2(4(8)9)1-3(6)7/h1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/q+1;/p-1
InChIKeyJHWYGMIOBXLXQW-UHFFFAOYSA-M
MW207.23 g/mol
LogP-2.11
Rot. Bonds3

About 3,4-dihydroxy-4-oxobutanoate;tetramethylazanium

3,4-dihydroxy-4-oxobutanoate;tetramethylazanium (PubChem CID 139832074) has the molecular formula C8H17NO5 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3,4-dihydroxy-4-oxobutanoate;tetramethylazanium.

Molecular Properties

Compound Name3,4-dihydroxy-4-oxobutanoate;tetramethylazanium
PubChem CID139832074
Molecular FormulaC8H17NO5
Molecular Weight207.23 g/mol
Exact Mass207.11
IUPAC Name3,4-dihydroxy-4-oxobutanoate;tetramethylazanium
SMILESC[N+](C)(C)C.O=C([O-])CC(O)C(=O)O
InChIInChI=1S/C4H12N.C4H6O5/c1-5(2,3)4;5-2(4(8)9)1-3(6)7/h1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/q+1;/p-1
InChIKeyJHWYGMIOBXLXQW-UHFFFAOYSA-M
XLogP-2.11
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3,4-dihydroxy-4-oxobutanoate
CID 23678821
sodium (3S)-3,4-dihydroxy-4-oxobutanoate
CID 24802275
disodium;2,3-dihydroxybutanedioic acid;2-hydroxybutanedioate
CID 175410241
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disilver;2-hydroxybutanedioate
CID 14299093
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
cadmium(2+);2-hydroxybutanedioate
CID 87607349
3-hydroxy-5-methyl-4-oxohexanoate
CID 165382427
2-hydroxybutanedioate;oxozirconium(2+)
CID 87184139
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
calcium;hydron;bis(2-hydroxybutanedioate)
CID 165411854

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-oxobutanoate;tetramethylazanium?
The IUPAC name of 3,4-dihydroxy-4-oxobutanoate;tetramethylazanium (CID 139832074) is 3,4-dihydroxy-4-oxobutanoate;tetramethylazanium.
What is the SMILES notation for 3,4-dihydroxy-4-oxobutanoate;tetramethylazanium?
The canonical SMILES for 3,4-dihydroxy-4-oxobutanoate;tetramethylazanium is C[N+](C)(C)C.O=C([O-])CC(O)C(=O)O.
What is the InChIKey of 3,4-dihydroxy-4-oxobutanoate;tetramethylazanium?
The InChIKey is JHWYGMIOBXLXQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H12N.C4H6O5/c1-5(2,3)4;5-2(4(8)9)1-3(6)7/h1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/q+1;/p-1.
What are the key properties of 3,4-dihydroxy-4-oxobutanoate;tetramethylazanium?
3,4-dihydroxy-4-oxobutanoate;tetramethylazanium has a molecular weight of 207.23 g/mol, XLogP of -2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-oxobutanoate;tetramethylazanium is sourced from PubChem (CID 139832074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).