(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-ol
PubChem CID: 11126706
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| Compound Synonyms | 6,7-epoxygeraniol, SCHEMBL9210572, SWYACUITMIHYDS-SOFGYWHQSA-, (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-ol, AKOS015905585, (2E)-5-(3,3-dimethyl-2-oxiranyl)-3-methyl-2-penten-1-ol, InChI=1/C10H18O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h6,9,11H,4-5,7H2,1-3H3/b8-6+ |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | OC/C=C/CCCOC3C)C))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | SWYACUITMIHYDS-SOFGYWHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 6,7-epoxygeraniol |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(/C)C, CC1OC1(C)C, CO |
| Compound Name | (E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-ol |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h6,9,11H,4-5,7H2,1-3H3/b8-6+ |
| Smiles | C/C(=C\CO)/CCC1C(O1)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<9::aid-ffj606>3.0.co;2-p