9-(3-Methylbutanoyl)-8,10-Dehydrothymol
PubChem CID: 53262899
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| Compound Synonyms | 9-(3-methylbutanoyl)-8,10-dehydrothymol, CHEBI:67422, CHEMBL1795986, Q27135886, 2-(2-hydroxy-4-methylphenyl)prop-2-enyl 3-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| 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 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYXKURCVMVQNOD-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.252 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.03 |
| Compound Name | 9-(3-Methylbutanoyl)-8,10-Dehydrothymol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.699863066666666 |
| Inchi | InChI=1S/C15H20O3/c1-10(2)7-15(17)18-9-12(4)13-6-5-11(3)8-14(13)16/h5-6,8,10,16H,4,7,9H2,1-3H3 |
| Smiles | CC1=CC(=C(C=C1)C(=C)COC(=O)CC(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