3,6,6-Trimethylbicyclo[3.1.0]hexane-3-carbaldehyde
PubChem CID: 13967479
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| Compound Synonyms | 3,6,6-trimethylbicyclo[3.1.0]hexane-3-carbaldehyde, 13124-67-9, HODJJSXHJFNBQH-UHFFFAOYSA-N, EN300-258165, 3-formyl-3,6,6-trimethylbicyclo[3.1.0]-hexane, 3,6,6-Trimethylbicyclo-[3.1.0]-hexane-3-carboxaldehyde |
|---|---|
| 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 | C1CC2CC2C1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | O=CCC)CCCC5)C3C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,6,6-trimethylbicyclo[3.1.0]hexane-3-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1CC2CC2C1 |
| Inchi Key | HODJJSXHJFNBQH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3,6,6-trimethylbicyclo[3.1.0]hexan-3-carboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | CC=O |
| Compound Name | 3,6,6-Trimethylbicyclo[3.1.0]hexane-3-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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-9(2)7-4-10(3,6-11)5-8(7)9/h6-8H,4-5H2,1-3H3 |
| Smiles | CC1(C2C1CC(C2)(C)C=O)C |
| 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 Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279