3,3,5-Trimethylcyclohexene
PubChem CID: 79031
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| Compound Synonyms | 3,3,5-Trimethylcyclohexene, 503-45-7, Cyclohexene, 3,3,5-trimethyl-, 3,3,5-TRIMETHYL CYCLOHEXENE, 3,5,5-Trimethyl-1-cyclohexene, .epsilon.-Cyclogeraniolene, 9QC8S8X5F0, NSC 73959, NSC-73959, UNII-9QC8S8X5F0, DTXSID70883408, 3,3,5-trimethylcyclohex-1-ene, NSC73959, Imicro-cyclogeraniolene, Cyclohexene,3,5-trimethyl-, 3,5-Trimethyl-1-cyclohexene, DTXCID401022940, 3,3,5-Trimethyl-1-cyclohexene #, AKOS006274562, DB-240726 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3,5-trimethylcyclohexene |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C9H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQVLBFQEABXQDC-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.463 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.206 |
| Compound Name | 3,3,5-Trimethylcyclohexene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 124.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8719073999999996 |
| Inchi | InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h4,6,8H,5,7H2,1-3H3 |
| Smiles | CC1CC=CC(C1)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients