Myrcenol
PubChem CID: 10975
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| Compound Synonyms | Myrcenol, 543-39-5, 2-Methyl-6-methyleneoct-7-en-2-ol, 2-methyl-6-methylideneoct-7-en-2-ol, 7-OCTEN-2-OL, 2-METHYL-6-METHYLENE-, 3-Methylene-7-methyl-1-octen-7-ol, 2-Methyl-6-methylene-7-octen-2-ol, 7-hydroxy-7-methyl-3-methylene-1-octene, UNII-X4XS5MYJ20, EINECS 208-843-8, BRN 1744474, MYRCENOL 50, 7-methyl-3-methylene-1-octen-7-ol, 7-octen-2-ol, 2-methyl-6-methylene, X4XS5MYJ20, DTXSID5027192, CHEBI:87529, EC 208-843-8, 4-01-00-02280 (Beilstein Handbook Reference), 7-octen-2-ol,2-methyl-6-methylene, MYRCENOL [INCI], SCHEMBL111246, DTXCID407192, AKOS006272431, FM138909, DB-284378, NS00007334, Q411500 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=CC=C)CCCCO)C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from lavender oil and other plant oils. Myrcenol is found in sweet basil. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-methylideneoct-7-en-2-ol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Prediction Swissadme | 1.0 |
| Inchi Key | DUNCVNHORHNONW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -1.924 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.732 |
| Synonyms | 2-Methyl-6-methylene-7-octen-2-ol, 2-methyl-6-methylene-7-octen-4-ol, 2-methyl-6-methyleneoct-7-en-2-ol, 3-Methylene-7-methyl-1-octen-7-ol, 7-hydroxy-7-methyl-3-methylene-1-octene, 7-methyl-3-methylene-1-octen-7-ol, 7-Octen-2-ol, 2-methyl-6-methylene-, Myrcenol, 2-Methyl-6-methyleneoct-7-en-2-ol, 7-Hydroxy-7-methyl-3-methylene-1-octene, 7-Methyl-3-methylene-1-octen-7-ol, 2-Methyl-6-methylene-7-octen-4-ol, 2-methyl-6-methylene-7-octen-2-ol, myrcenol |
| Esol Class | Soluble |
| Functional Groups | C=CC(=C)C, CO |
| Compound Name | Myrcenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3626686 |
| Inchi | InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3 |
| Smiles | CC(C)(CCCC(=C)C=C)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Tertiary alcohols |
| Np Classifier Superclass | Monoterpenoids |
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