trans-beta-Terpinyl benzoate
PubChem CID: 570530
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| Compound Synonyms | trans-.beta.-Terpinyl benzoate, CTROGWVSSFFUJS-UHFFFAOYSA-N, 1-Methyl-1-(4-methylenecyclohexyl)ethyl benzoate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylidenecyclohexyl)propan-2-yl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C17H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTROGWVSSFFUJS-UHFFFAOYSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.739 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.945 |
| Compound Name | trans-beta-Terpinyl benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.013422410526315 |
| Inchi | InChI=1S/C17H22O2/c1-13-9-11-15(12-10-13)17(2,3)19-16(18)14-7-5-4-6-8-14/h4-8,15H,1,9-12H2,2-3H3 |
| Smiles | CC(C)(C1CCC(=C)CC1)OC(=O)C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients