(4S)-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene-1-carbaldehyde
PubChem CID: 91999216
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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 | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | O=CC=CC[C@H]CC6))C=C)CCC=CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | JZLKKMAUZMMUMS-OAHLLOKOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | β-bisabolenal |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CC=C(C)C=O |
| Compound Name | (4S)-4-(6-methylhepta-1,5-dien-2-yl)cyclohexene-1-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-12(2)5-4-6-13(3)15-9-7-14(11-16)8-10-15/h5,7,11,15H,3-4,6,8-10H2,1-2H3/t15-/m1/s1 |
| Smiles | CC(=CCCC(=C)[C@H]1CCC(=CC1)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 Dittrichia Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1258