(S,Z)-2-Methyl-6-(p-tolyl)hept-2-en-1-ol
PubChem CID: 67178146
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cis-Nuciferol, (+)-Nuciferol, SCHEMBL1834290, FXCIQPDJVYFUQG-UUSOHVMFSA-N, (S,Z)-2-Methyl-6-(p-tolyl)hept-2-en-1-ol, 2-Hepten-1-ol, 2-methyl-6-(4-methylphenyl)-, (2Z,6S)-, 2-Hepten-1-ol, 2-methyl-6-(4-methylphenyl)-, [S-(Z)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | OC/C=CCC[C@@H]cccccc6))C)))))C)))))/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 | 211.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (Z,6S)-2-methyl-6-(4-methylphenyl)hept-2-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FXCIQPDJVYFUQG-UUSOHVMFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.694 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.469 |
| Synonyms | cis-nuciferol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CO |
| Compound Name | (S,Z)-2-Methyl-6-(p-tolyl)hept-2-en-1-ol |
| Prediction Hob Swissadme | 1.0 |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7431079999999994 |
| Inchi | InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3/b13-5-/t14-/m0/s1 |
| Smiles | CC1=CC=C(C=C1)[C@@H](C)CC/C=C(/C)\CO |
| Nring | 1.0 |
| 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 Reniforme (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<209::aid-ffj731>3.0.co;2-u - 2. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712064 - 3. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all