[4-[(Z)-prop-1-enyl]phenyl] 2-methylbutanoate
PubChem CID: 5321930
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 | 237.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-[(Z)-prop-1-enyl]phenyl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C14H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVAWDXCSFUFEAT-XQRVVYSFSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -4.758 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.642 |
| Compound Name | [4-[(Z)-prop-1-enyl]phenyl] 2-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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7113351999999997 |
| Inchi | InChI=1S/C14H18O2/c1-4-6-12-7-9-13(10-8-12)16-14(15)11(3)5-2/h4,6-11H,5H2,1-3H3/b6-4- |
| Smiles | CCC(C)C(=O)OC1=CC=C(C=C1)/C=C\C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pimpinella Thelungiana (Plant) Rel Props:Source_db:cmaup_ingredients