3-Heptadecadienyl pyrocatechol
PubChem CID: 131273
Connections displayed (default: 10).
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| Compound Synonyms | Laccol, 3-Heptadecadienyl pyrocatechol, 3-Heptadecadienyl-1,2-catechol, 76607-95-9, 1,2-Benzenediol, 3-(heptadecadienyl)-, 3-n-heptadecadienylcatechol, DTXSID50997936, 3-(Heptadeca-1,3-dien-1-yl)benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-heptadeca-1,3-dienylbenzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Molecular Formula | C23H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUOWEJHSBRKZIE-UHFFFAOYSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -3.884 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.228 |
| Compound Name | 3-Heptadecadienyl pyrocatechol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 344.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.057241799999999 |
| Inchi | InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h14-20,24-25H,2-13H2,1H3 |
| Smiles | CCCCCCCCCCCCCC=CC=CC1=C(C(=CC=C1)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Eriocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients