2-Methyl-6-(4-methylcyclohexa-2,5-dien-1-yl)heptan-3-ol
PubChem CID: 101614240
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| 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 | CCCCCCCC=CCC=C6))C)))))C))))O))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 | 238.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-(4-methylcyclohexa-2,5-dien-1-yl)heptan-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CCC=CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ANUDPTAIJBXSOG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.102 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.883 |
| Synonyms | bisabolenol d |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CO |
| Compound Name | 2-Methyl-6-(4-methylcyclohexa-2,5-dien-1-yl)heptan-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7300063999999997 |
| Inchi | InChI=1S/C15H26O/c1-11(2)15(16)10-7-13(4)14-8-5-12(3)6-9-14/h5-6,8-9,11-16H,7,10H2,1-4H3 |
| Smiles | CC1C=CC(C=C1)C(C)CCC(C(C)C)O |
| Nring | 1.0 |
| 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 Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all