(E)-trans-alpha-bergamota-2,10-dien-12-al
PubChem CID: 91747476
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| Compound Synonyms | QWQJWQIDOZWIKY-MCKJQBSKSA-N, (E)-trans-.alpha.-bergamota-2,10-dien-12-al |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Bergamotane sesquiterpenoids |
| Deep Smiles | O=C/C=C/CC[C@]C)[C@H]CC=C[C@@H]6C6))C)))))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | QWQJWQIDOZWIKY-MCKJQBSKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (e)-trans-α-bergamota-2,10-dien-12-al |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C=O, CC=C(C)C |
| Compound Name | (E)-trans-alpha-bergamota-2,10-dien-12-al |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,10,13-14H,4,7-9H2,1-3H3/b11-5+/t13-,14-,15+/m0/s1 |
| Smiles | CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(\C)/C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<15::aid-ffj777>3.0.co;2-m