E-Ocimene oxide
PubChem CID: 6429141
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| Compound Synonyms | E-Ocimene oxide, transepoxyocimene, Q67880127 |
|---|---|
| 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)O[C@H]3CC=CC)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 | 2.0 |
| Iupac Name | (2R,3S)-2-ethenyl-2-methyl-3-(3-methylbut-2-enyl)oxirane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | DUBZPCHJCIFTKB-VHSXEESVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (e)-epoxy-ocimene, (e)-ocimene oxide, epoxyocimen, trans-, trans-epoxy-ocimene |
| Esol Class | Soluble |
| Functional Groups | C=C[C@@]1(C)O[C@H]1C, CC=C(C)C |
| Compound Name | E-Ocimene oxide |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-5-10(4)9(11-10)7-6-8(2)3/h5-6,9H,1,7H2,2-4H3/t9-,10+/m0/s1 |
| Smiles | CC(=CC[C@H]1[C@@](O1)(C)C=C)C |
| 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 Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698215 - 2. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700199 - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700445 - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.956189 - 5. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1452