Thymol isobutyrate
PubChem CID: 228738
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| Compound Synonyms | Thymol isobutyrate, 5451-67-2, 2-Isopropyl-5-methylphenyl isobutyrate, (5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate, (5-methyl-2-propan-2-ylphenyl)2-methylpropanoate, Thymyl isobutyrate, NSC21848, Thymol, isobutyrate, starbld0036172, Isobutyric acid, thymyl ester, SCHEMBL14947268, DTXSID30969717, HTPVUEJWIFHSCK-UHFFFAOYSA-N, FAA45167, NSC-21848, AKOS040762997, 5-Methyl-2-(propan-2-yl)phenyl 2-methylpropanoate, Propanoic acid, 2-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | Ccccccc6)OC=O)CC)C)))))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTPVUEJWIFHSCK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -4.798 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.398 |
| Synonyms | thymol isobutyrate, thymyl isobutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | Thymol isobutyrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 220.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.1048344 |
| Inchi | InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3 |
| Smiles | CC1=CC(=C(C=C1)C(C)C)OC(=O)C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 2. Outgoing r'ship
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FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700432 - 6. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2016.1150216 - 7. Outgoing r'ship
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FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
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