4,6,6-Trimethylcyclohex-1-ene-1-carbaldehyde
PubChem CID: 21263742
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| Compound Synonyms | 61448-02-0, 4,6,6-Trimethylcyclohex-1-ene-1-carbaldehyde, DTXSID50611766, SCHEMBL7027026, DTXCID90562521, 2,2,4-trimethylcyclohexene-carboxaldehyde, 4,6,6-Trimethyl-1-cyclohexen-1-carbaldehyde, 4,6,6-trimethyl-1-cyclohexene-1-carbaldehyde |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Apocarotenoids (β-) |
| Deep Smiles | O=CC=CCCCC6C)C)))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6,6-trimethylcyclohexene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | PWFBZZTXVTYUMA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2,2,4-trimethylcyclohexene-carboxaldehyde |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C=O |
| Compound Name | 4,6,6-Trimethylcyclohex-1-ene-1-carbaldehyde |
| 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/c1-8-4-5-9(7-11)10(2,3)6-8/h5,7-8H,4,6H2,1-3H3 |
| Smiles | CC1CC=C(C(C1)(C)C)C=O |
| 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 Artemisia Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1246