2-Heptyl-4-[(2-heptyl-6-hydroxy-4-methoxybenzoyl)oxy]-6-hydroxybenzoic acid
PubChem CID: 71430932
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| Compound Synonyms | 90332-21-1, DTXSID70849387, 2-Heptyl-4-[(2-heptyl-6-hydroxy-4-methoxybenzoyl)oxy]-6-hydroxybenzoic acid |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-heptyl-4-(2-heptyl-6-hydroxy-4-methoxybenzoyl)oxy-6-hydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 10.2 |
| Molecular Formula | C29H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPSMWGFYMFPKQG-UHFFFAOYSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -2.95 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.976 |
| Compound Name | 2-Heptyl-4-[(2-heptyl-6-hydroxy-4-methoxybenzoyl)oxy]-6-hydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.51348506666667 |
| Inchi | InChI=1S/C29H40O7/c1-4-6-8-10-12-14-20-17-23(19-24(30)26(20)28(32)33)36-29(34)27-21(15-13-11-9-7-5-2)16-22(35-3)18-25(27)31/h16-19,30-31H,4-15H2,1-3H3,(H,32,33) |
| Smiles | CCCCCCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCCCC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kadsura Japonica (Plant) Rel Props:Source_db:cmaup_ingredients