propane-1,2,3-tricarboxylic acid

C6H8O6 — CID 14925

IUPACpropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKQTIIICEAUMSDG-UHFFFAOYSA-N
MW176.12 g/mol
LogP-0.36
Rot. Bonds5

About propane-1,2,3-tricarboxylic acid

propane-1,2,3-tricarboxylic acid (PubChem CID 14925) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namepropane-1,2,3-tricarboxylic acid
PubChem CID14925
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Namepropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKQTIIICEAUMSDG-UHFFFAOYSA-N
XLogP-0.36
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propane-1,2,3-tricarboxylic acid?
The IUPAC name of propane-1,2,3-tricarboxylic acid (CID 14925) is propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for propane-1,2,3-tricarboxylic acid?
The canonical SMILES for propane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of propane-1,2,3-tricarboxylic acid?
The InChIKey is KQTIIICEAUMSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of propane-1,2,3-tricarboxylic acid?
propane-1,2,3-tricarboxylic acid has a molecular weight of 176.12 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 14925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).