2-Oxiranepentanol, gamma,3,3-trimethyl-
PubChem CID: 98467
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| Compound Synonyms | Citronellol epoxide, 1564-98-3, 5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol, 3,7-Dimethyl-6,7-epoxyoctan-1-ol, 3,7-Dimethyl-6,7-epoxy-1-octanol, NSC 140635, Oxiranepentanol, gamma,3,3-trimethyl-, 1-Octanol, 6,7-epoxy-3,7-dimethyl-, 2-Oxiranepentanol, gamma,3,3-trimethyl-, Oxiranepentanol, .gamma.,3,3-trimethyl-, AI3-36744, 2-Oxiranepentanol, .gamma.,3,3-trimethyl-, DTXSID00883693, 5-(3,3-Dimethyloxiranyl)-3-methyl-1-pentanol, 3,7-epoxyoctan-1-ol, Citronellol epoxide (R or S), SCHEMBL7977453, Oxiranepentanol,3,3-trimethyl-, DTXCID701023197, 1-Octanol,7-epoxy-3,7-dimethyl-, NSC140635, 2-Oxiranepentanol, g,3,3-trimethyl-, NSC-140635, DS-013534, 5-(3,3-Dimethyl-2-oxiranyl)-3-methyl-1-pentanol # |
|---|---|
| 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 | OCCCCCCOC3C)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 | 143.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | KCNJNSNPPWXJGM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | citronellol epoxyde |
| Esol Class | Very soluble |
| Functional Groups | CC1OC1(C)C, CO |
| Compound Name | 2-Oxiranepentanol, gamma,3,3-trimethyl- |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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 |
| Inchi | InChI=1S/C10H20O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h8-9,11H,4-7H2,1-3H3 |
| Smiles | CC(CCC1C(O1)(C)C)CCO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.775081