(E,6R,8S)-1-chlorotridec-1-ene-6,8-diol
PubChem CID: 102369027
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E,6R,8S)-1-chlorotridec-1-ene-6,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C13H25ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOJFCHNSBVYWMU-APIKWLIHSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -3.657 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.865 |
| Compound Name | (E,6R,8S)-1-chlorotridec-1-ene-6,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.154 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.79 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1039227999999994 |
| Inchi | InChI=1S/C13H25ClO2/c1-2-3-5-8-12(15)11-13(16)9-6-4-7-10-14/h7,10,12-13,15-16H,2-6,8-9,11H2,1H3/b10-7+/t12-,13+/m0/s1 |
| Smiles | CCCCC[C@@H](C[C@@H](CCC/C=C/Cl)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Harlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients