Curcuphenol
PubChem CID: 360253
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| Compound Synonyms | Curcuphenol, 69301-27-5, 5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]phenol, (R)-5-Methyl-2-(6-methylhept-5-en-2-yl)phenol, DTXSID20989025, NSC622273, AKOS040745686, NSC-622273, Phenol, 2-(1,5-dimethyl-4-hexenyl)-5-methyl-, 2-[(1R)-1,5-dimethylhex-4-enyl]-5-methyl-phenol |
|---|---|
| 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 | CC=CCC[C@H]cccccc6O)))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 | 228.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]phenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTXSROVNGICYFE-CYBMUJFWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.507 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.29 |
| Synonyms | curcuphenol |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO |
| Compound Name | Curcuphenol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.527307999999999 |
| Inchi | InChI=1S/C15H22O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,8-10,13,16H,5,7H2,1-4H3/t13-/m1/s1 |
| Smiles | CC1=CC(=C(C=C1)[C@H](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 |
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