alpha-Elemene
PubChem CID: 80048
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| Compound Synonyms | alpha-Elemene, 5951-67-7, .alpha.-Elemene, UNII-79BY281T5Y, ELEMENE, ALPHA, o-Menth-2-ene, 4-isopropylidene-1-vinyl-, 79BY281T5Y, (S)-6-Ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)cyclohexene, (6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene, Cyclohexene, 6-ethenyl-6-methyl-1-(1-methylethyl)-3-(1-methylethylidene)-, (S)-, (+)-.ALPHA.-ELEMENE, a-elemene, (6S)-6-ETHENYL-6-METHYL-1-PROPAN-2-YL-3-PROPAN-2-YLIDENE-CYCLOHEXENE, 1-Isopropyl-6-methyl-3-(1-methylethylidene)-6-vinyl-1-cyclohexene-, (S)-, (+)-ALPHA-ELEMENE, DB-310106, NS00124631, Q5358809 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-6-ethenyl-6-methyl-1-propan-2-yl-3-propan-2-ylidenecyclohexene |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDUJKDRUFBJYSQ-OAHLLOKOSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.693 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.562 |
| Compound Name | alpha-Elemene |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1250134 |
| Inchi | InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10,12H,1,8-9H2,2-6H3/t15-/m1/s1 |
| Smiles | CC(C)C1=CC(=C(C)C)CC[C@@]1(C)C=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all