1,3,4-Pentanetricarboxylic acid trimethyl ester
PubChem CID: 129715912
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| Compound Synonyms | 1,3,4-pentanetricarboxylic acid trimethyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COC=O)CCCCC=O)OC)))C))C=O)OC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 286.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | trimethyl 1-methylbutane-1,2,4-tricarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O6 |
| Inchi Key | MYPBIHDFMPYZQN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 1,3,4-pentane-tricarboxylic-acid-trimethyl-ester, 1,3,4-pentanetricarboxylic acid trimethyl ester |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1,3,4-Pentanetricarboxylic acid trimethyl ester |
| Exact Mass | 246.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 246.26 |
| 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/C11H18O6/c1-7(10(13)16-3)8(11(14)17-4)5-6-9(12)15-2/h7-8H,5-6H2,1-4H3 |
| Smiles | CC(C(CCC(=O)OC)C(=O)OC)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279