(4E,9E)-heptadeca-1,4,9-trien-6-yne-3,3-diol
PubChem CID: 101625117
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E,9E)-heptadeca-1,4,9-trien-6-yne-3,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C17H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNNSAPJUQOXCLU-QLJIQFCGSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -5.023 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.096 |
| Compound Name | (4E,9E)-heptadeca-1,4,9-trien-6-yne-3,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.003936599999999 |
| Inchi | InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18,19)4-2/h4,10-11,15-16,18-19H,2-3,5-9,12H2,1H3/b11-10+,16-15+ |
| Smiles | CCCCCCC/C=C/CC#C/C=C/C(C=C)(O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients