6-(2-Hydroxy-5-methylphenyl)-6-methylheptan-2-one
PubChem CID: 13855300
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CC=O)CCCCcccC)ccc6O)))))))C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VZVGQRFGIWZPQC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.623 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.444 |
| Synonyms | himasecolone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cO |
| Compound Name | 6-(2-Hydroxy-5-methylphenyl)-6-methylheptan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6810782705882343 |
| Inchi | InChI=1S/C15H22O2/c1-11-7-8-14(17)13(10-11)15(3,4)9-5-6-12(2)16/h7-8,10,17H,5-6,9H2,1-4H3 |
| Smiles | CC1=CC(=C(C=C1)O)C(C)(C)CCCC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788185042114