Apteniol A
PubChem CID: 11645332
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| Compound Synonyms | APTENIOL A, 3-[4-[4-(2-carboxyethyl)phenoxy]phenyl]propanoic Acid, 13655-10-2, 3-{4-[4-(2-carboxyethyl)phenoxy]phenyl}propanoic acid, 3-(4-(4-(2-carboxyethyl)phenoxy)phenyl)propanoate, 3-{4-[4-(2-carboxyethyl)phenoxy]phenyl}propanoate, 3-(4-(4-(2-carboxyethyl)phenoxy)phenyl)propanoic Acid, CHEMBL2269135, SCHEMBL16431559, CHEBI:216917, 4,4'-oxybis[3-phenylpropionic acid], AKOS040694305 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 343.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4-[4-(2-carboxyethyl)phenoxy]phenyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C18H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKCHMOVWJBXLBX-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.01 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.064 |
| Compound Name | Apteniol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 314.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.51807635652174 |
| Inchi | InChI=1S/C18H18O5/c19-17(20)11-5-13-1-7-15(8-2-13)23-16-9-3-14(4-10-16)6-12-18(21)22/h1-4,7-10H,5-6,11-12H2,(H,19,20)(H,21,22) |
| Smiles | C1=CC(=CC=C1CCC(=O)O)OC2=CC=C(C=C2)CCC(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Potentilla Kleiniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all