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

C6H6O7 — CID 15748541

IUPAC3-oxopropane-1,1,2-tricarboxylic acid
SMILESO=CC(C(=O)O)C(C(=O)O)C(=O)O
InChIInChI=1S/C6H6O7/c7-1-2(4(8)9)3(5(10)11)6(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)
InChIKeyPPHLBNQLTMXFQI-UHFFFAOYSA-N
MW190.11 g/mol
LogP-1.33
Rot. Bonds5

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

3-oxopropane-1,1,2-tricarboxylic acid (PubChem CID 15748541) has the molecular formula C6H6O7 and a molecular weight of 190.11 g/mol. Its IUPAC name is 3-oxopropane-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Name3-oxopropane-1,1,2-tricarboxylic acid
PubChem CID15748541
Molecular FormulaC6H6O7
Molecular Weight190.11 g/mol
Exact Mass190.01
IUPAC Name3-oxopropane-1,1,2-tricarboxylic acid
SMILESO=CC(C(=O)O)C(C(=O)O)C(=O)O
InChIInChI=1S/C6H6O7/c7-1-2(4(8)9)3(5(10)11)6(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)
InChIKeyPPHLBNQLTMXFQI-UHFFFAOYSA-N
XLogP-1.33
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.11
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-oxopropane-1,1,2-tricarboxylic 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-formylpropanedioic acid
CID 22999737
2-formyl-3-(2-oxoethyl)hex-4-enoic acid
CID 151152838
(3S,5S)-2,5-diamino-3-formyl-4-oxohexanoic acid
CID 87872879
(2S,3R)-2-formyl-3-[[hydroxy(phenyl)methyl]amino]-3-phenylpropanoic acid
CID 163642371
2-formylbut-3-enoic acid
CID 87992568
2,4-dimethyl-3-oxopentanedial
CID 59445454
2,3-diacetylbutanedioic acid;dihydrochloride
CID 88511729
2-formylbutanoic acid
CID 13470445
(2R)-2-amino-3-sulfinylpropanoic acid
CID 162721161
2-[(2R)-but-3-en-2-yl]propanedioic acid
CID 87149049
5-amino-2-benzoyl-3-formylpentanoic acid
CID 174879021
acetic acid;trihydrobromide
CID 172754955

Frequently Asked Questions

What is the IUPAC name of 3-oxopropane-1,1,2-tricarboxylic acid?
The IUPAC name of 3-oxopropane-1,1,2-tricarboxylic acid (CID 15748541) is 3-oxopropane-1,1,2-tricarboxylic acid.
What is the SMILES notation for 3-oxopropane-1,1,2-tricarboxylic acid?
The canonical SMILES for 3-oxopropane-1,1,2-tricarboxylic acid is O=CC(C(=O)O)C(C(=O)O)C(=O)O.
What is the InChIKey of 3-oxopropane-1,1,2-tricarboxylic acid?
The InChIKey is PPHLBNQLTMXFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O7/c7-1-2(4(8)9)3(5(10)11)6(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 3-oxopropane-1,1,2-tricarboxylic acid?
3-oxopropane-1,1,2-tricarboxylic acid has a molecular weight of 190.11 g/mol, XLogP of -1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropane-1,1,2-tricarboxylic acid is sourced from PubChem (CID 15748541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).