2-Hydroxy-4-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-6-propylbenzoic acid
PubChem CID: 162881938
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-6-propylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWIRACMAPCAVKB-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.542 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.689 |
| Compound Name | 2-Hydroxy-4-(4-hydroxy-2-methoxy-6-propylbenzoyl)oxy-6-propylbenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.341822057142856 |
| Inchi | InChI=1S/C21H24O7/c1-4-6-12-8-14(22)10-17(27-3)19(12)21(26)28-15-9-13(7-5-2)18(20(24)25)16(23)11-15/h8-11,22-23H,4-7H2,1-3H3,(H,24,25) |
| Smiles | CCCC1=C(C(=CC(=C1)O)OC)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scabiosa Tschiliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vanilla Planifolia (Plant) Rel Props:Source_db:cmaup_ingredients