alpha-Atlantone
PubChem CID: 12299868
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| Compound Synonyms | alpha-Atlantone, (+)-alpha-Atlantone, 24C3PN8NB3, 26294-59-7, 2,5-Heptadien-4-one, 2-methyl-6-((1R)-4-methyl-3-cyclohexen-1-yl)-, (5E)-, 2,5-Heptadien-4-one, 2-methyl-6-[(1R)-4-methyl-3-cyclohexen-1-yl]-, (5E)-, ATLANTONE, UNII-24C3PN8NB3 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5E)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJEFBZMKKJTKKK-UELRPHRMSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.563 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.548 |
| Compound Name | alpha-Atlantone |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3662079999999985 |
| Inchi | InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10+/t14-/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1)/C(=C/C(=O)C=C(C)C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients