2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid

C12H16O17 — CID 162198171

IUPAC2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C4H6O6.C2H2O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;3-1(4)2(5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);(H,3,4)(H,5,6)
InChIKeyZRFOXNYUNAQKII-UHFFFAOYSA-N
MW432.24 g/mol
LogP-4.22
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid

2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid (PubChem CID 162198171) has the molecular formula C12H16O17 and a molecular weight of 432.24 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid
PubChem CID162198171
Molecular FormulaC12H16O17
Molecular Weight432.24 g/mol
Exact Mass432.04
IUPAC Name2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O7.C4H6O6.C2H2O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;3-1(4)2(5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);(H,3,4)(H,5,6)
InChIKeyZRFOXNYUNAQKII-UHFFFAOYSA-N
XLogP-4.22
TPSA321.79 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.24
LogP ≤ 5-4.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic 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

azane;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173214936
disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
CID 172695414
carbonic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 159855867
butanedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propanedioic acid
CID 172699231
(Z)-but-2-enedioic acid;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87673208
2,3-dihydroxybutanedioic acid;hexanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 158232718
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid;titanium
CID 175228302
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid?
The IUPAC name of 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid (CID 162198171) is 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid is O=C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid?
The InChIKey is ZRFOXNYUNAQKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C4H6O6.C2H2O4/c7-3(8)1-6(13,5(11)12)2-4(9)10;5-1(3(7)8)2(6)4(9)10;3-1(4)2(5)6/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-2,5-6H,(H,7,8)(H,9,10);(H,3,4)(H,5,6).
What are the key properties of 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid?
2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid has a molecular weight of 432.24 g/mol, XLogP of -4.22, 8 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;oxalic acid is sourced from PubChem (CID 162198171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).