endo-(-)-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl isobutyrate
PubChem CID: 91226
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| Compound Synonyms | Bornyl isobutyrate, Borneol isobutyrate, EINECS 287-871-2, 85586-66-9, SCHEMBL1628256, DTXSID30868918, endo-(-)-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl isobutyrate, NS00049587, 1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL 2-METHYLPROPANOATE |
|---|---|
| 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 | C1CC2CCC1C2 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | O=CCC)C))OCCCCC5C)CC5)))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC1C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H24O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC1C2 |
| Inchi Key | KRKIAJBQOUBNSE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | bornyl isobutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | endo-(-)-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl isobutyrate |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H24O2/c1-9(2)12(15)16-11-8-10-6-7-14(11,5)13(10,3)4/h9-11H,6-8H2,1-5H3 |
| Smiles | CC(C)C(=O)OC1CC2CCC1(C2(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 Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699863 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Salsoloides (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070603 - 3. Outgoing r'ship
FOUND_INto/from Xanthium Orientale (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3084