Benzoic acid, 2-hydroxy-6-pentadecyl-, methyl ester
PubChem CID: 10546625
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Benzoic acid, 2-hydroxy-6-pentadecyl-, methyl ester, 38449-27-3, CHEMBL2203318, SCHEMBL17725664, DTXSID50441601 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-hydroxy-6-pentadecylbenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Is Pains | False |
| Molecular Formula | C23H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYAPUQUQNSWRIX-UHFFFAOYSA-N |
| Fcsp3 | 0.6956521739130435 |
| Rotatable Bond Count | 16.0 |
| Compound Name | Benzoic acid, 2-hydroxy-6-pentadecyl-, methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 362.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.382904030769232 |
| Inchi | InChI=1S/C23H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(24)22(20)23(25)26-2/h16,18-19,24H,3-15,17H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aronia Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clibadium Mexiae (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Discaria Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Iva Asperifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Justicia Hayatai (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pteris Dactylina (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viscaria Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients