Cyclohexanone, 5-ethenyl-5-methyl-4-(1-methylethenyl)-2-(1-methylethylidene)-, (4R,5S)-rel-
PubChem CID: 12314814
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| Compound Synonyms | c-.beta.-Elemenone, cis-.beta.-Elemenone, cis-beta-Elemenone, 4-Isopropenyl-5-methyl-2-(1-methylethylidene)-5-vinylcyclohexanone, cis, ABLPGPHZENVRRH-ZFWWWQNUSA-N, CHEBI:167352, Cyclohexanone, 5-ethenyl-5-methyl-4-(1-methylethenyl)-2-(1-methylethylidene)-, (4R,5S)-rel-, (4S,5R)-5-ethenyl-5-methyl-2-propan-2-ylidene-4-prop-1-en-2-ylcyclohexan-1-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4S,5R)-5-ethenyl-5-methyl-2-propan-2-ylidene-4-prop-1-en-2-ylcyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABLPGPHZENVRRH-ZFWWWQNUSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.667 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.48 |
| Compound Name | Cyclohexanone, 5-ethenyl-5-methyl-4-(1-methylethenyl)-2-(1-methylethylidene)-, (4R,5S)-rel- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.852607999999999 |
| Inchi | InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15-/m0/s1 |
| Smiles | CC(=C1C[C@H]([C@@](CC1=O)(C)C=C)C(=C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients