4-Methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol
PubChem CID: 10550
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| Compound Synonyms | Thujyl alcohol, 513-23-5, 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol, NSC407280, THUJANOL, 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol, 35732-37-7, Thujol, Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, 3-Thujol, Neoisothujyl alcohol, Bicyclo(3.1.0)hexan-3-ol, 4-methyl-1-(1-methylethyl)-, Neothujol, .delta.3-thujanol, EINECS 221-933-1, EINECS 252-702-3, SCHEMBL872814, DTXSID30865003, DZVXRFMREAADPP-UHFFFAOYSA-N, Bicyclo[3.1.0]hexan-3-ol, 4-methyl-1-(1-methylethyl)-, (1.alpha.,3.beta.,4.beta.,5.alpha.)-, NSC 407280, NSC-407280, (1alpha,3alpha,4alpha,5alpha)-4-Methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol, DB-051947, NS00048204, 1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-ol #, 4-Methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol, Bicyclo[3.1.0]hexan-3-ol, (1.alpha.,3.alpha.,4.alpha.,5.alpha.)-, (1R-(1alpha,3alpha,4alpha,5alpha))-4-Methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-ol, Bicyclo(3.1.0)hexan-3-ol, 4-methyl-1-(methylethyl)-, (1alpha,3alpha,4alpha,5alpha)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC2C1 |
| Np Classifier Class | Thujane monoterpenoids |
| Deep Smiles | OCCCCC5C))C3))CC)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Thujyl alcohol, also known as 3-thujol, is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Thujyl alcohol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Thujyl alcohol has a camphoreous and minty taste. |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1CC2CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZVXRFMREAADPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.132 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.979 |
| Synonyms | (-)-thujol, 3-Thujol, Thujol, Neothujol, 3-Thujol, (1R-(alpha,3alpha,4alpha5alpha))-isomer, (-)-Thujol, isothujol, thujanol, thujol, thujol+, thujyl alcohol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | 4-Methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3368686 |
| Inchi | InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3 |
| Smiles | CC1C2CC2(CC1O)C(C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Bicyclic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
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