[4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate
PubChem CID: 101417132
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C14H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFYYCKCUAQBKLA-SNAWJCMRSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -4.756 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.567 |
| Compound Name | [4-[(E)-prop-1-enyl]phenyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7806352 |
| Inchi | InChI=1S/C14H18O2/c1-4-5-12-6-8-13(9-7-12)16-14(15)10-11(2)3/h4-9,11H,10H2,1-3H3/b5-4+ |
| Smiles | C/C=C/C1=CC=C(C=C1)OC(=O)CC(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients