2-Benzylidenebutanoate
PubChem CID: 53433070
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-benzylidenebutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C11H11O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | RUETZBUVTWCCIZ-UHFFFAOYSA-M |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.695 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.638 |
| Compound Name | 2-Benzylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 175.076 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 175.076 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 175.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7347218615384614 |
| Inchi | InChI=1S/C11H12O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)/p-1 |
| Smiles | CCC(=CC1=CC=CC=C1)C(=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients