Isothymol isobutyrate
PubChem CID: 6429038
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| Compound Synonyms | Isothymol isobutyrate, 65751-04-4, DTXSID20423893, (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate, DTXCID80374731, isobutyric acid 2-isopropyl-4-methylphenylester |
|---|---|
| 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 | O=CCC)C))Occcccc6CC)C))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Phenol esters |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4-methyl-2-propan-2-ylphenyl) 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | PASNZDGKKJGHIH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isothymol isobutyrate |
| Esol Class | Soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | Isothymol isobutyrate |
| 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 |
| Inchi | InChI=1S/C14H20O2/c1-9(2)12-8-11(5)6-7-13(12)16-14(15)10(3)4/h6-10H,1-5H3 |
| Smiles | CC1=CC(=C(C=C1)OC(=O)C(C)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f