2,6-Dimethyl-6-(4-methyl-3-pentenyl)-2-cyclohexene-1-carbaldehyde
PubChem CID: 550290
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| Compound Synonyms | 2,6-Dimethyl-6-(4-methyl-3-pentenyl)-2-cyclohexene-1-carbaldehyde, GRFURJUXEIHENU-UHFFFAOYSA-N, 2-Cyclohexene-1-carboxaldehyde, 2,6-dimethyl-6-(4-methyl-3-pentenyl)-, 56772-07-7, DB-302543, 2,6-Dimethyl-6-(4-methyl-3-pentenyl)-2-cyclohexene-1-carbaldehyde # |
|---|---|
| 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 |
| Deep Smiles | O=CCC=CCCC6C)CCC=CC)C)))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organic oxides |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6-dimethyl-6-(4-methylpent-3-enyl)cyclohex-2-ene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | GRFURJUXEIHENU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,6-dimethyl-6-(4-methyl-3-pentenyl)-2-cyclohexene-1-carbaldehyde |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=O |
| Compound Name | 2,6-Dimethyl-6-(4-methyl-3-pentenyl)-2-cyclohexene-1-carbaldehyde |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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/C15H24O/c1-12(2)7-5-9-15(4)10-6-8-13(3)14(15)11-16/h7-8,11,14H,5-6,9-10H2,1-4H3 |
| Smiles | CC1=CCCC(C1C=O)(C)CCC=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 Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211