4-Fluorobenzoic acid, tridec-2-ynyl ester
PubChem CID: 530964
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| Compound Synonyms | 4-Fluorobenzoic acid, tridec-2-ynyl ester, SAHAAPVMFZROLR-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tridec-2-ynyl 4-fluorobenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 7.3 |
| Molecular Formula | C20H27FO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAHAAPVMFZROLR-UHFFFAOYSA-N |
| Fcsp3 | 0.55 |
| Logs | -6.591 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.711 |
| Compound Name | 4-Fluorobenzoic acid, tridec-2-ynyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.2 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8614218782608685 |
| Inchi | InChI=1S/C20H27FO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-20(22)18-13-15-19(21)16-14-18/h13-16H,2-10,17H2,1H3 |
| Smiles | CCCCCCCCCCC#CCOC(=O)C1=CC=C(C=C1)F |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients