Water pivalic acid
PubChem CID: 22355462
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| Compound Synonyms | water pivalic acid, SCHEMBL8802068 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids |
| Deep Smiles | OC=O)CC)C)C.O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethylpropanoic acid, hydrate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H12O3 |
| Inchi Key | LIGFJRUTTPCATD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,2-dimethylpropanoic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, O |
| Compound Name | Water pivalic acid |
| Exact Mass | 120.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 120.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 120.15 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H10O2.H2O/c1-5(2,3)4(6)7, /h1-3H3,(H,6,7), 1H2 |
| Smiles | CC(C)(C)C(=O)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 Crinum Latifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712111