8,9-Dehydrothymol isobutyrate
PubChem CID: 11356419
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| Compound Synonyms | 8,9-Dehydrothymol isobutyrate, 38146-79-1, 5-Methyl-2-(prop-1-en-2-yl)phenyl isobutyrate, starbld0002150, BSAPRZRKFYAPEB-UHFFFAOYSA-N, NBA14679, AKOS040762998, Propanoic acid, 2-methyl-, 5-methyl-2-(1-methylethenyl)phenyl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-prop-1-en-2-ylphenyl) 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C14H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSAPRZRKFYAPEB-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -4.851 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.996 |
| Compound Name | 8,9-Dehydrothymol isobutyrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.029335199999999 |
| Inchi | InChI=1S/C14H18O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-8,10H,1H2,2-5H3 |
| Smiles | CC1=CC(=C(C=C1)C(=C)C)OC(=O)C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients