Methane
PubChem CID: 122130085
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| 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 (β-) |
| Deep Smiles | C=CC=O)C=CC)CCCC6C)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 | 269.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methane, 1-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | GDPDFAFLNMAMMG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | damascone,beta |
| Esol Class | Soluble |
| Functional Groups | C=CC(=O)C(C)=C(C)C |
| Compound Name | Methane, 1-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18O.CH4/c1-5-10(13)11-9(2)7-6-8-12(11,3)4, /h5H,1,6-8H2,2-4H3, 1H4 |
| Smiles | C.CC1=C(C(CCC1)(C)C)C(=O)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Menyanthes Trifoliata (Plant) Rel Props:Reference:ISBN:9788185042114