3-Methoxy-cuminyl isobutyrate
PubChem CID: 91751362
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| Compound Synonyms | 3-Methoxy-cuminyl isobutyrate, JVOZDVTWETUPPI-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-methoxy-4-propan-2-ylphenyl)methyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVOZDVTWETUPPI-UHFFFAOYSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.516 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.406 |
| Compound Name | 3-Methoxy-cuminyl isobutyrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.605262266666666 |
| Inchi | InChI=1S/C15H22O3/c1-10(2)13-7-6-12(8-14(13)17-5)9-18-15(16)11(3)4/h6-8,10-11H,9H2,1-5H3 |
| Smiles | CC(C)C1=C(C=C(C=C1)COC(=O)C(C)C)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Quadrifida (Plant) Rel Props:Source_db:cmaup_ingredients