9-Isobutyryloxy-8,10-Dehydrothymol
PubChem CID: 14432745
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| Compound Synonyms | 9-isobutyryloxy-8,10-dehydrothymol, CHEBI:67430, 2-(2-hydroxy-4-methylphenyl)prop-2-enyl 2-methylpropanoate, CHEMBL1795994, Q27135894 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-(2-hydroxy-4-methylphenyl)prop-2-enyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C14H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OJQZUKANZQGITH-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.32 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.356 |
| Compound Name | 9-Isobutyryloxy-8,10-Dehydrothymol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.554805470588235 |
| Inchi | InChI=1S/C14H18O3/c1-9(2)14(16)17-8-11(4)12-6-5-10(3)7-13(12)15/h5-7,9,15H,4,8H2,1-3H3 |
| Smiles | CC1=CC(=C(C=C1)C(=C)COC(=O)C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all