(E)-2-Isopropyl-5-methylphenyl 2-methylbut-2-enoate
PubChem CID: 91698167
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| Compound Synonyms | SCHEMBL19919402, UUEIVUJSJLKAAM-WUXMJOGZSA-N, (E)-2-Isopropyl-5-methylphenyl 2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-propan-2-ylphenyl) (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UUEIVUJSJLKAAM-WUXMJOGZSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.589 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.457 |
| Compound Name | (E)-2-Isopropyl-5-methylphenyl 2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0243790705882345 |
| Inchi | InChI=1S/C15H20O2/c1-6-12(5)15(16)17-14-9-11(4)7-8-13(14)10(2)3/h6-10H,1-5H3/b12-6+ |
| Smiles | C/C=C(\C)/C(=O)OC1=C(C=CC(=C1)C)C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients