4-Ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexan-1-one
PubChem CID: 191055
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| Compound Synonyms | Geijerone, 41411-01-2, 4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexan-1-one, 3-Isopropenyl-4-methyl-4-vinylcyclohexanone, DTXSID00961667, CHEBI:193332, (3S,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexan-1-one |
|---|---|
| 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 | Elemane sesquiterpenoids |
| Deep Smiles | C=C[C@@]C)CCC=O)C[C@H]6C=C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 252.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O |
| Scaffold Graph Node Bond Level | O=C1CCCCC1 |
| Inchi Key | TYUCDLXRFGFSBR-RYUDHWBXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | geigerone, geijerone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, CC(C)=O |
| Compound Name | 4-Ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexan-1-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18O/c1-5-12(4)7-6-10(13)8-11(12)9(2)3/h5,11H,1-2,6-8H2,3-4H3/t11-,12-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC(=O)CC[C@]1(C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729