(1R,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carbaldehyde
PubChem CID: 101641323
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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 | CC1CCCCCCC2CCC12 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | O=C/C=C/CCC=C)[C@@H][C@@H]CC9))CC4)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCC2CCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CCC=CCCC2CCC12 |
| Inchi Key | PDGJMGSNVOPQRK-BARLUBHISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | β-betulenal |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C=O, C=C(C)C |
| Compound Name | (1R,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carbaldehyde |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h6,10,13-14H,1,4-5,7-9H2,2-3H3/b12-6+/t13-,14-/m1/s1 |
| Smiles | CC1(C[C@H]2[C@H]1CC/C(=C\CCC2=C)/C=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128