Blumenol C
PubChem CID: 14135400
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| Compound Synonyms | Blumenol C, UEEJDIUOCUCVHN-PWSUYJOCSA-, InChI=1/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEEJDIUOCUCVHN-PWSUYJOCSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.412 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.94 |
| Compound Name | Blumenol C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 210.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 210.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1429654 |
| Inchi | InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@H]1CC[C@@H](C)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients