1,3,4-Pentane-tricarboxylic acid
PubChem CID: 13116441
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| Compound Synonyms | SCHEMBL8606739, 1,3,4-pentane-tricarboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Dicarboxylic acids |
| Deep Smiles | OC=O)CCCCC=O)O))C))C=O)O |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 246.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylbutane-1,2,4-tricarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H12O6 |
| Inchi Key | WLKKNWKEGHLJAM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1,3,4-pentanetricarboxylin acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 1,3,4-Pentane-tricarboxylic acid |
| Exact Mass | 204.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 204.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H12O6/c1-4(7(11)12)5(8(13)14)2-3-6(9)10/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14) |
| Smiles | CC(C(CCC(=O)O)C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty Acids and Conjugates |
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FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:ISBN:9788172362140