2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid

C6H6O8 — CID 3014226

IUPAC2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C6H6O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h14H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChIKeyYROAMQYSUQOLTM-UHFFFAOYSA-N
MW206.11 g/mol
LogP-2.07
Rot. Bonds5

About 2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid

2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid (PubChem CID 3014226) has the molecular formula C6H6O8 and a molecular weight of 206.11 g/mol. Its IUPAC name is 2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid
PubChem CID3014226
Molecular FormulaC6H6O8
Molecular Weight206.11 g/mol
Exact Mass206.01
IUPAC Name2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C6H6O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h14H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChIKeyYROAMQYSUQOLTM-UHFFFAOYSA-N
XLogP-2.07
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.11
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
CID 173004565
CID 173004565
CID 24997986
CID 24997986
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
2-hydroxypropane-1,2,3-tricarboxylic acid;rhodium(2+)
CID 10469750
carbonic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87148662
CID 87090686
CID 87090686

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid (CID 3014226) is 2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid?
The InChIKey is YROAMQYSUQOLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h14H,1H2,(H,7,8)(H,10,11)(H,12,13).
What are the key properties of 2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid?
2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid has a molecular weight of 206.11 g/mol, XLogP of -2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-oxopropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 3014226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).