2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid

C8H8O9 — CID 54454570

IUPAC2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid
SMILESO=CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H8O9/c9-3-6(14)17-8(7(15)16,1-4(10)11)2-5(12)13/h3H,1-2H2,(H,10,11)(H,12,13)(H,15,16)
InChIKeyWXGRDXYONCVVPC-UHFFFAOYSA-N
MW248.14 g/mol
LogP-1.50
Rot. Bonds7

About 2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid

2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid (PubChem CID 54454570) has the molecular formula C8H8O9 and a molecular weight of 248.14 g/mol. Its IUPAC name is 2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid
PubChem CID54454570
Molecular FormulaC8H8O9
Molecular Weight248.14 g/mol
Exact Mass248.02
IUPAC Name2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid
SMILESO=CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H8O9/c9-3-6(14)17-8(7(15)16,1-4(10)11)2-5(12)13/h3H,1-2H2,(H,10,11)(H,12,13)(H,15,16)
InChIKeyWXGRDXYONCVVPC-UHFFFAOYSA-N
XLogP-1.50
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid (CID 54454570) is 2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid is O=CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid?
The InChIKey is WXGRDXYONCVVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O9/c9-3-6(14)17-8(7(15)16,1-4(10)11)2-5(12)13/h3H,1-2H2,(H,10,11)(H,12,13)(H,15,16).
What are the key properties of 2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid?
2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid has a molecular weight of 248.14 g/mol, XLogP of -1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxaldehydoyloxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54454570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).