[(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
PubChem CID: 10611366
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C16H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JJERETZMIHCJOC-SNAWJCMRSA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.871 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.486 |
| Compound Name | [(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 260.329 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5693488105263156 |
| Inchi | InChI=1S/C16H20O3/c1-13(2)10-12-19-16-8-6-15(7-9-16)5-4-11-18-14(3)17/h4-10H,11-12H2,1-3H3/b5-4+ |
| Smiles | CC(=CCOC1=CC=C(C=C1)/C=C/COC(=O)C)C |
| Nring | 1.0 |
| 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