2,2,3,3-tetrahydroxy-4-oxopentanedioic acid

C5H6O9 — CID 172774596

IUPAC2,2,3,3-tetrahydroxy-4-oxopentanedioic acid
SMILESO=C(O)C(=O)C(O)(O)C(O)(O)C(=O)O
InChIInChI=1S/C5H6O9/c6-1(2(7)8)4(11,12)5(13,14)3(9)10/h11-14H,(H,7,8)(H,9,10)
InChIKeyNKKDHXCDYSVDNZ-UHFFFAOYSA-N
MW210.09 g/mol
LogP-3.91
Rot. Bonds4

About 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid

2,2,3,3-tetrahydroxy-4-oxopentanedioic acid (PubChem CID 172774596) has the molecular formula C5H6O9 and a molecular weight of 210.09 g/mol. Its IUPAC name is 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid.

Molecular Properties

Compound Name2,2,3,3-tetrahydroxy-4-oxopentanedioic acid
PubChem CID172774596
Molecular FormulaC5H6O9
Molecular Weight210.09 g/mol
Exact Mass210.00
IUPAC Name2,2,3,3-tetrahydroxy-4-oxopentanedioic acid
SMILESO=C(O)C(=O)C(O)(O)C(O)(O)C(=O)O
InChIInChI=1S/C5H6O9/c6-1(2(7)8)4(11,12)5(13,14)3(9)10/h11-14H,(H,7,8)(H,9,10)
InChIKeyNKKDHXCDYSVDNZ-UHFFFAOYSA-N
XLogP-3.91
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.09
LogP ≤ 5-3.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
3,3,3-trichloro-2,2-dihydroxypropanoic acid
CID 2723815
2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid
CID 3014226
sodium 4-hydroxy-2,2-dimethyl-3,4-dioxobutanoate
CID 142301985
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2,2-dihydroxyoctanoic acid
CID 150355855
2,2-dihydroxy-2-phosphanylacetic acid
CID 174853171
3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid
CID 10486812
2,2,4-trihydroxy-3,3-dimethylpentanedioic acid
CID 142762152
2,2,3,3,4,4,5,5,6-nonahydroxyhexanoic acid
CID 169206916
5-bromo-2,2,3,3-tetrahydroxypentanoic acid
CID 123306357
3-formyl-3,4-dihydroxy-2-oxobutanoic acid
CID 87300881
sodium;2,2-dihydroxypropanedioic acid;hydride
CID 3084548

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid?
The IUPAC name of 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid (CID 172774596) is 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid.
What is the SMILES notation for 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid?
The canonical SMILES for 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid is O=C(O)C(=O)C(O)(O)C(O)(O)C(=O)O.
What is the InChIKey of 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid?
The InChIKey is NKKDHXCDYSVDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O9/c6-1(2(7)8)4(11,12)5(13,14)3(9)10/h11-14H,(H,7,8)(H,9,10).
What are the key properties of 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid?
2,2,3,3-tetrahydroxy-4-oxopentanedioic acid has a molecular weight of 210.09 g/mol, XLogP of -3.91, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrahydroxy-4-oxopentanedioic acid is sourced from PubChem (CID 172774596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).