(3R)-3-methyl(413C)butanoic acid
PubChem CID: 11073361
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 1.0 |
| Molecular Complexity | 66.5 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-methyl(413C)butanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Is Pains | False |
| Molecular Formula | C5H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWYFCOCPABKNJV-SLGHBYJISA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (3R)-3-methyl(413C)butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 103.071 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 103.071 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 103.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0781772000079997 |
| Inchi | InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/i1+1/t4-/m0/s1 |
| Smiles | C[C@H]([13CH3])CC(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients