[(E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate
PubChem CID: 10803441
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C17H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VBUGQXSYBXCNGT-AATRIKPKSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.935 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.354 |
| Compound Name | [(E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6546543714285713 |
| Inchi | InChI=1S/C17H22O4/c1-13(2)9-11-21-16-8-7-15(12-17(16)19-4)6-5-10-20-14(3)18/h5-9,12H,10-11H2,1-4H3/b6-5+ |
| Smiles | CC(=CCOC1=C(C=C(C=C1)/C=C/COC(=O)C)OC)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