3-Methyl-but-2-enoic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester
PubChem CID: 557842
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| Compound Synonyms | DRMFACTYRZBDGY-UHFFFAOYSA-N, AKOS019032630, 1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 3-methyl-2-butenoate #, 3-Methyl-but-2-enoic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRMFACTYRZBDGY-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.816 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.05 |
| Compound Name | 3-Methyl-but-2-enoic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.729900999999999 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h8,11-12H,6-7,9H2,1-5H3 |
| Smiles | CC(=CC(=O)OC1CC2CCC1(C2(C)C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients