Isovalerate
PubChem CID: 3587356
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| Compound Synonyms | 3-methylbutanoate, isovalerate, isopropylacetate, 3-Methylbutyrate, delphinate, isopentanoate, isovalerianate, beta-methylbutyrate, 3-methyl-n-butyrate, CHEBI:48942, BDBM50269962, AKOS024437493, DB-002761, A828087, Q27121396 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCC=O)[O-])))C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 61.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9O2- |
| Inchi Key | GWYFCOCPABKNJV-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-methylbutanoate |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)[O-] |
| Compound Name | Isovalerate |
| Exact Mass | 101.06 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 101.06 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 101.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 |
| Smiles | CC(C)CC(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
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