2,3,4-Trimethylpentanoic acid
PubChem CID: 176505
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2,3,4-Trimethylpentanoic acid, Pentanoic acid, 2,3,4-trimethyl-, 90435-18-0, DTXSID90920384, SCHEMBL1572816, DTXCID401349295, 2,3,4-trimethyl-1-pentanoic acid, AKOS006378622 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids |
| Deep Smiles | CCCCC=O)O))C))C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 118.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,4-trimethylpentanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2 |
| Inchi Key | RWJKYJZSUKHVAN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2,3,4-trimethylpentanoic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 2,3,4-Trimethylpentanoic acid |
| Exact Mass | 144.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 144.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 144.21 |
| 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/C8H16O2/c1-5(2)6(3)7(4)8(9)10/h5-7H,1-4H3,(H,9,10) |
| Smiles | CC(C)C(C)C(C)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 |
- 1. Outgoing r'ship
FOUND_INto/from Alternanthera Sessilis (Plant) Rel Props:Reference:https://doi.org/10.7324/japs.2016.601222