alpha-Damascenone
PubChem CID: 68473438
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| Compound Synonyms | alpha-Damascenone-, (E)-, UNII-38EN0KQ56X, 38EN0KQ56X, trans-2,6,6-Trimethyl-1-(2-butenoyl)cyclohexa-2,4-diene, 2-Buten-1-one, 1-(2,6,6-trimethyl-2,4-cyclohexadien-1-yl)-, (2E)-, 2-Buten-1-one, 1-(2,6,6-trimethyl-2,4-cyclohexadien-1-yl)-, (E)-, 41641-03-6, alpha-Damascenone, 35044-63-4, (E)-alpha-damascenone-, (E)-.alpha.-Damascenone, .ALPHA.-DAMASCENONE, SCHEMBL3002852, SCHEMBL3002855, JGBBQKAJVHEQJM-FNORWQNLSA-N, 2885IA3NW1, DTXSID101019877, .ALPHA.-DAMASCENONE-, (E)-, Q27256779, 1-(2,6,6-trimethyl-2,4-cyclohexadien-1-yl)-2-Buten-1-one, 2-Buten-1-one, 1-(2,6,6-trimethyl-2,4-cyclohexadien-1-yl)- |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | C/C=C/C=O)CC=CC=CC6C)C)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O |
| Scaffold Graph Node Bond Level | C1=CCCC=C1 |
| Inchi Key | JGBBQKAJVHEQJM-FNORWQNLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (e)-α-damascenone, (e)-β- damascenone, (e)−β−damascenone, alpha-damascenone, α-damascenone |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(C)=O, CC1=CC=CCC1 |
| Compound Name | alpha-Damascenone |
| Exact Mass | 190.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 190.28 |
| 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/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3/b7-5+ |
| Smiles | C/C=C/C(=O)C1C(=CC=CC1(C)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 Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698754 - 2. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698897 - 3. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643343 - 4. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1744