(2E)-2-Methyl-6-(4-methylphenyl)-2-hepten-1-ol
PubChem CID: 6430906
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| Compound Synonyms | cis-Nuciferol, (2E)-2-Methyl-6-(4-methylphenyl)-2-hepten-1-ol, (.+/-.)-trans-Nuciferol, (.+/-.)-(E)-Nuciferol, SCHEMBL12500490, FXCIQPDJVYFUQG-ACAGNQJTSA-N, 6-(p-Tolyl)-2-methyl-2-heptenol, trans-, 2-Hepten-1-ol, 2-methyl-6-(4-methylphenyl)-, (E)-(.+/-.)- |
|---|---|
| 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=CCCCcccccc6))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 | 0.0 |
| Iupac Name | (Z)-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-ACAGNQJTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.27 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.137 |
| Synonyms | trans-nuciferol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CO |
| Compound Name | (2E)-2-Methyl-6-(4-methylphenyl)-2-hepten-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- |
| Smiles | CC1=CC=C(C=C1)C(C)CC/C=C(/C)\CO |
| Nring | 3.0 |
| 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 Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712064 - 2. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all