[3-hydroxy-4-[(2R)-6-methylhept-5-en-2-yl]phenyl]methyl 3-methylbut-2-enoate
PubChem CID: 92035054
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [3-hydroxy-4-[(2R)-6-methylhept-5-en-2-yl]phenyl]methyl 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBWFNKXOYIVXTP-MRXNPFEDSA-N |
| Fcsp3 | 0.45 |
| Logs | -5.038 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.713 |
| Compound Name | [3-hydroxy-4-[(2R)-6-methylhept-5-en-2-yl]phenyl]methyl 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.114677678260869 |
| Inchi | InChI=1S/C20H28O3/c1-14(2)7-6-8-16(5)18-10-9-17(12-19(18)21)13-23-20(22)11-15(3)4/h7,9-12,16,21H,6,8,13H2,1-5H3/t16-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)C1=C(C=C(C=C1)COC(=O)C=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Caprinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients