Z-beta-Damascone
PubChem CID: 6431131
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| Compound Synonyms | Z-.beta.-Damascone, .beta.-(Z)-damascone, SCHEMBL2137071, IXLLBXDECOMIBP-ALCCZGGFSA-N |
|---|---|
| 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 | CC1CCCCC1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | C/C=CC=O)CC=C)CCCC6C)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 271.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-1-(2,2-dimethyl-6-methylidenecyclohexyl)but-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Inchi Key | IXLLBXDECOMIBP-ALCCZGGFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (z)- β -damascone, (z)-beta-damascone, (z)-β-damascone |
| Esol Class | Soluble |
| Functional Groups | C/C=CC(C)=O, C=C(C)C |
| Compound Name | Z-beta-Damascone |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7,12H,2,6,8-9H2,1,3-4H3/b7-5- |
| Smiles | C/C=C\C(=O)C1C(=C)CCCC1(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Calcitrapa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1585 - 2. Outgoing r'ship
FOUND_INto/from Lamium Album (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1168321 - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699832