1,3,3-Trimethyl-2-(2-methyl-cyclopropyl)-cyclohexene
PubChem CID: 595941
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| Compound Synonyms | 1,3,3-Trimethyl-2-(2-methyl-cyclopropyl)-cyclohexene, BIJUQTKPTMHITN-UHFFFAOYSA-N, 1,3,3-Trimethyl-2-(2-methylcyclopropyl)-1-cyclohexene # |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,3-trimethyl-2-(2-methylcyclopropyl)cyclohexene |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C13H22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIJUQTKPTMHITN-UHFFFAOYSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -4.526 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.813 |
| Compound Name | 1,3,3-Trimethyl-2-(2-methyl-cyclopropyl)-cyclohexene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 178.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3806778 |
| Inchi | InChI=1S/C13H22/c1-9-6-5-7-13(3,4)12(9)11-8-10(11)2/h10-11H,5-8H2,1-4H3 |
| Smiles | CC1CC1C2=C(CCCC2(C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients