2,4-Diisopropenyl-1-methyl-1-vinyl-cyclohexane
PubChem CID: 641756
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| Compound Synonyms | 2,4-Diisopropenyl-1-methyl-1-vinyl-cyclohexane, (-)-cis-beta-Elemene, (1R,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane, cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1R,2S,4R)-, InChI=1/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15+/m1/s |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 284.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPFTUNCRGUEPRZ-ILXRZTDVSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.767 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.203 |
| Compound Name | 2,4-Diisopropenyl-1-methyl-1-vinyl-cyclohexane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7583134 |
| Inchi | InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]([C@@H](C1)C(=C)C)(C)C=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients