(3R)-2,3-dimethyl-4-(4-methylphenyl)cyclopentane-1-carbaldehyde
PubChem CID: 122403897
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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 | C1CCC(C2CCCC2)CC1 |
| Np Classifier Class | Laurane sesquiterpenoids |
| Deep Smiles | O=CCCC[C@@H]C5C))C))cccccc6))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(C2CCCC2)CC1 |
| Classyfire Subclass | Toluenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-2,3-dimethyl-4-(4-methylphenyl)cyclopentane-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O |
| Scaffold Graph Node Bond Level | c1ccc(C2CCCC2)cc1 |
| Inchi Key | URCWBFBCOKIMME-ISELTILSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cuparenal |
| Esol Class | Soluble |
| Functional Groups | CC=O |
| Compound Name | (3R)-2,3-dimethyl-4-(4-methylphenyl)cyclopentane-1-carbaldehyde |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O/c1-10-4-6-13(7-5-10)15-8-14(9-16)11(2)12(15)3/h4-7,9,11-12,14-15H,8H2,1-3H3/t11?,12-,14?,15?/m1/s1 |
| Smiles | C[C@@H]1C(C(CC1C2=CC=C(C=C2)C)C=O)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 Cupressus Funebris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700001