2-[(9E,12E)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid
PubChem CID: 101688430
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(9E,12E)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Is Pains | False |
| Molecular Formula | C24H36O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUWIWHLZEVCYFN-HHWLVVFRSA-N |
| Fcsp3 | 0.5416666666666666 |
| Rotatable Bond Count | 15.0 |
| Compound Name | 2-[(9E,12E)-heptadeca-9,12-dienyl]-6-hydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.266 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 372.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.956498644444443 |
| Inchi | InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h5-6,8-9,17,19-20,25H,2-4,7,10-16,18H2,1H3,(H,26,27)/b6-5+,9-8+ |
| Smiles | CCCC/C=C/C/C=C/CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Homalomena Occulta (Plant) Rel Props:Source_db:cmaup_ingredients