3-Heptadecylcatechol
PubChem CID: 119222
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| Compound Synonyms | 3-Heptadecylcatechol, 3-heptadecylbenzene-1,2-diol, 5862-27-1, heptadecylcatechol, 3-n-heptadecylcatechol, 3-Heptadecyl-1,2-benzenediol, 3-heptadecylpyrocatechol, 3-n-heptadecylpyrocatechol, UNII-29R0483XLZ, CHEBI:59112, 1,2-Benzenediol, 3-heptadecyl-, DTXSID60207331, 29R0483XLZ, (17:0)-URUSHIOL [MI], HDC, Epitope ID:122678, (17:0)-URUSHIOL, SCHEMBL1614566, DTXCID60129822, Q27126465 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-heptadecylbenzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C23H40O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXRKLUVKXMAMOV-UHFFFAOYSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -4.612 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.437 |
| Compound Name | 3-Heptadecylcatechol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 348.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.372340199999999 |
| Inchi | InChI=1S/C23H40O2/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/h17,19-20,24-25H,2-16,18H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients