(E)-4-(4-Methylcyclohex-3-en-1-yl)pent-3-en-2-one
PubChem CID: 12454901
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| Compound Synonyms | Vestitenone, SSDLCRAPQKJETK-CSKARUKUSA-N, (E)-4-(4-Methylcyclohex-3-en-1-yl)pent-3-en-2-one, 3-Penten-2-one, 4-(4-methyl-3-cyclohexen-1-yl)-, (E)- |
|---|---|
| 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 | Bisabolane sesquiterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=O)/C=C/CCCC=CC6))C)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-4-(4-methylcyclohex-3-en-1-yl)pent-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | SSDLCRAPQKJETK-CSKARUKUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | vestitenone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)/C=C(/C)C, CC=C(C)C |
| Compound Name | (E)-4-(4-Methylcyclohex-3-en-1-yl)pent-3-en-2-one |
| Exact Mass | 178.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 178.27 |
| 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/C12H18O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4,8,12H,5-7H2,1-3H3/b10-8+ |
| Smiles | CC1=CCC(CC1)/C(=C/C(=O)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1258