Cyclopentanecarboxylic acid, 3-methylene-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester
PubChem CID: 557320
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| Compound Synonyms | SWUDFTFZJZYYDY-UHFFFAOYSA-N, Cyclopentanecarboxylic acid, 3-methylene-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methylenecyclopentanecarboxylate # |
|---|---|
| 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 | CC1CCC(C(C)CC2CC3CCC2C3)C1 |
| Np Classifier Class | Camphane monoterpenoids |
| Deep Smiles | C=CCCCC5)C=O)OCCCCC5C)CC5)))C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC(C(O)OC2CC3CCC2C3)C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylidenecyclopentane-1-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H26O2 |
| Scaffold Graph Node Bond Level | C=C1CCC(C(=O)OC2CC3CCC2C3)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWUDFTFZJZYYDY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8235294117647058 |
| Logs | -5.105 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.008 |
| Synonyms | cyclopentanecarboxylic acid 3-methylene-1,7,7-trimethylbicyclo[2,2,1]hept-2-yl ester |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, COC(C)=O |
| Compound Name | Cyclopentanecarboxylic acid, 3-methylene-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.664536599999999 |
| Inchi | InChI=1S/C17H26O2/c1-11-5-6-12(9-11)15(18)19-14-10-13-7-8-17(14,4)16(13,2)3/h12-14H,1,5-10H2,2-4H3 |
| Smiles | CC1(C2CCC1(C(C2)OC(=O)C3CCC(=C)C3)C)C |
| Nring | 3.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nepeta Nuda (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1407678