[(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enyl] acetate
PubChem CID: 10491431
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C16H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGGUIQGOWAWQNA-SNAWJCMRSA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.856 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.588 |
| Compound Name | [(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4146496105263155 |
| Inchi | InChI=1S/C16H18O3/c1-12(17)18-10-4-5-13-6-7-15-14(11-13)8-9-16(2,3)19-15/h4-9,11H,10H2,1-3H3/b5-4+ |
| Smiles | CC(=O)OC/C=C/C1=CC2=C(C=C1)OC(C=C2)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Scabrida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nymphaea Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients