3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-
PubChem CID: 27208
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| Compound Synonyms | 4-methyl-1-(6-methylhept-5-en-2-yl)cyclohex-3-en-1-ol, 3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, .beta.-Bisabolol, beta-bisabolol,(1S)-1-[(1S)-1,5-dimethyl-4-hexenyl]-4-methyl-3-cyclohexen-1-ol,beta-bisabolol, SCHEMBL6519813, DTXSID40864587, QAA35277, NS00126460, 4-methyl-1-(6-methylhept-5-en-2-yl)cyclohex-3-enol |
|---|---|
| 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=CCCCCO)CCC=CC6))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 | 284.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-1-(6-methylhept-5-en-2-yl)cyclohex-3-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTVHAMTYZJGJLJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 4.0 |
| Synonyms | beta-bisabolol, bisabolol, beta |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | 3-Cyclohexen-1-ol, 1-(1,5-dimethyl-4-hexenyl)-4-methyl- |
| Prediction Hob Swissadme | 0.0 |
| 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 | -4.129906399999999 |
| Inchi | InChI=1S/C15H26O/c1-12(2)6-5-7-14(4)15(16)10-8-13(3)9-11-15/h6,8,14,16H,5,7,9-11H2,1-4H3 |
| Smiles | CC1=CCC(CC1)(C(C)CCC=C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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