(E)-Myroxide
PubChem CID: 6538431
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| Compound Synonyms | (E)-Myroxide, Myroxide, X9NWB0464E, (E)-beta-Ocimene epoxide, UNII-X9NWB0464E, beta-Ocimene epoxide, (E)-, 28977-57-3, 1,3-Octadiene, 6,7-epoxy-3,7-dimethyl-, (E), (E)-.beta.-Ocimene epoxide, Oxirane, 2,2-dimethyl-3-((2E)-3-methyl-2,4-pentadien-1-yl)-, .BETA.-OCIMENE EPOXIDE, (E)-, 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane, (E)-2,2-Dimethyl-3-(3-methylpenta-2,4-dien-1-yl)oxirane, 2,2-DIMETHYL-3-(3-METHYL-2,4-PENTADIENYL)-OXIRANE, Oxirane, 2,2-dimethyl-3-[(2E)-3-methyl-2,4-pentadienyl], Oxirane, 2,2-dimethyl-3-(3-methyl-2,4-pentadienyl)-, (E)-, 2,2-dimethyl-3-((2E)-3-methylpenta-2,4-dienyl)oxirane, Oxirane, 2,2-dimethyl-3-((2E)-3-methyl-2,4-pentadienyl), SCHEMBL1472146, DTXSID801321403, 2,2-Dimethyl-3(3-methyl-2,4-pentadienyl)-oxirane, Q27890447 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=C/C=C/CCOC3C)C))))))/C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-3-[(2E)-3-methylpenta-2,4-dienyl]oxirane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | LIMXJCIGROLRED-SOFGYWHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (e)-myroxide, myroxide |
| Esol Class | Soluble |
| Functional Groups | C=C/C(C)=C/C, CC1OC1(C)C |
| Compound Name | (E)-Myroxide |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| 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/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5-6,9H,1,7H2,2-4H3/b8-6+ |
| Smiles | C/C(=C\CC1C(O1)(C)C)/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 Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700146 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643970 - 3. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199805/06)13:3<163::aid-ffj714>3.0.co;2-1 - 4. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699913