2,6,6-Trimethylcyclohexenemethyl acetate
PubChem CID: 524247
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| Compound Synonyms | 2,6,6-Trimethylcyclohexenemethyl acetate, .alpha.-Cyclogeraniol, acetate, EINECS 301-386-6, 94020-91-4, 68406-89-3, EINECS 270-056-0, AI3-37229, 2,6,6-Trimethylcyclohex-1-ene-1-methyl acetate, DTXSID60240223, NS00039888, 1-Cyclohexene-1-methanol, 2,6,6-trimethyl-, acetate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2,6,6-trimethylcyclohexen-1-yl)methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FTIUTTJEFHWCSA-UHFFFAOYSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.093 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.207 |
| Compound Name | 2,6,6-Trimethylcyclohexenemethyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.427698 |
| Inchi | InChI=1S/C12H20O2/c1-9-6-5-7-12(3,4)11(9)8-14-10(2)13/h5-8H2,1-4H3 |
| Smiles | CC1=C(C(CCC1)(C)C)COC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients