2-(3,7-Dimethylocta-1,6-dien-3-yl)benzoate
PubChem CID: 22447367
Connections displayed (default: 10).
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| Compound Synonyms | AKOS015838551 |
|---|---|
| Topological Polar Surface Area | 40.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,7-dimethylocta-1,6-dien-3-yl)benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C17H21O2- |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAODSZQJYHPURC-UHFFFAOYSA-M |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.998 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.929 |
| Compound Name | 2-(3,7-Dimethylocta-1,6-dien-3-yl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 257.154 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 257.154 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 257.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.330472810526316 |
| Inchi | InChI=1S/C17H22O2/c1-5-17(4,12-8-9-13(2)3)15-11-7-6-10-14(15)16(18)19/h5-7,9-11H,1,8,12H2,2-4H3,(H,18,19)/p-1 |
| Smiles | CC(=CCCC(C)(C=C)C1=CC=CC=C1C(=O)[O-])C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Simulans (Plant) Rel Props:Source_db:cmaup_ingredients