1,3-dioxopropane-1,2,3-tricarboxylic acid

C6H4O8 — CID 163670622

IUPAC1,3-dioxopropane-1,2,3-tricarboxylic acid
SMILESO=C(O)C(=O)C(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C6H4O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1H,(H,9,10)(H,11,12)(H,13,14)
InChIKeyJCETUSSRJNHQOY-UHFFFAOYSA-N
MW204.09 g/mol
LogP-2.01
Rot. Bonds5

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

1,3-dioxopropane-1,2,3-tricarboxylic acid (PubChem CID 163670622) has the molecular formula C6H4O8 and a molecular weight of 204.09 g/mol. Its IUPAC name is 1,3-dioxopropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1,3-dioxopropane-1,2,3-tricarboxylic acid
PubChem CID163670622
Molecular FormulaC6H4O8
Molecular Weight204.09 g/mol
Exact Mass203.99
IUPAC Name1,3-dioxopropane-1,2,3-tricarboxylic acid
SMILESO=C(O)C(=O)C(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C6H4O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1H,(H,9,10)(H,11,12)(H,13,14)
InChIKeyJCETUSSRJNHQOY-UHFFFAOYSA-N
XLogP-2.01
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.09
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-dioxopropane-1,2,3-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-(2-methylprop-2-enoyl)-3-oxobutanedioic acid
CID 21390048
2-bromo-3-oxobutanedioic acid
CID 22997461
3-methyl-2,4-dioxopentanedioic acid
CID 19100434
(2R,3S,4S)-2,3,4-trihydroxy-5-oxohexanedioic acid
CID 13295408
(2R,3R,4R)-2,3,4-trihydroxy-5-oxohexanedioic acid
CID 16638226
2-acetyl-3-oxobutanoic acid;hydrate
CID 162326533
1,4-dioxobutane-1,2,4-tricarboxylic acid
CID 18332207
magnesium;hydride;3-methyl-2-oxobutanoic acid
CID 174910214
3-amino-2-oxobutanoic acid
CID 19011254
2-acetylpropanedioic acid;azanide;methane;platinum(2+)
CID 158389858
2-ethanethioylpropanedioic acid
CID 122636437
2-oxo-3-phenylbutanedioic acid
CID 20555666

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxopropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1,3-dioxopropane-1,2,3-tricarboxylic acid (CID 163670622) is 1,3-dioxopropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1,3-dioxopropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1,3-dioxopropane-1,2,3-tricarboxylic acid is O=C(O)C(=O)C(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 1,3-dioxopropane-1,2,3-tricarboxylic acid?
The InChIKey is JCETUSSRJNHQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1H,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 1,3-dioxopropane-1,2,3-tricarboxylic acid?
1,3-dioxopropane-1,2,3-tricarboxylic acid has a molecular weight of 204.09 g/mol, XLogP of -2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxopropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 163670622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).