alpha-Methyl-4-methylenecyclohexaneacetaldehyde
PubChem CID: 20242350
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| Compound Synonyms | 89116-22-3, alpha-Methyl-4-methylenecyclohexaneacetaldehyde, EINECS 289-469-2, 1(Z)-p-menthene-9-al, Cyclohexaneacetaldehyde, alpha-methyl-4-methylene-, DTXSID9051408, Cyclohexaneacetaldehyde,alpha-methyl-4-methylene-, Cyclohexaneacetaldehyde, .alpha.-methyl-4-methylene-, Menthenal isomer, SCHEMBL714970, DTXCID7030010, NS00039307, 289-469-2 |
|---|---|
| Ghose Rule | False |
| 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 | Monocyclic monoterpenoids |
| Deep Smiles | O=CCCCCC=C)CC6))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylidenecyclohexyl)propanal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Inchi Key | JNRATHVXQNNAQX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | menthenal isomer |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=O |
| Compound Name | alpha-Methyl-4-methylenecyclohexaneacetaldehyde |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h7,9-10H,1,3-6H2,2H3 |
| Smiles | CC(C=O)C1CCC(=C)CC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199709/10)12:5<359::aid-ffj660>3.0.co;2-g