Oxirane, 2,2-dimethyl-3-(3-methylene-4-penten-1-yl)-
PubChem CID: 122371
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| Compound Synonyms | Myrcene epoxide, Myrcene oxide, Epoxymyrcene, 29414-55-9, 2,2-Dimethyl-3-(3-methylenepent-4-enyl)oxirane, EINECS 249-612-1, Oxirane, 2,2-dimethyl-3-(3-methylene-4-pentenyl)-, Oxirane, 2,2-dimethyl-3-(3-methylene-4-penten-1-yl)-, DTXSID30865487, 2,2-dimethyl-3-(3-methylidenepent-4-enyl)oxirane, SCHEMBL906570, DTXCID50813889, 6,7-epoxy-7-methyl-3-methylene-1-octene, NS00049666, Q67879868 |
|---|---|
| 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=CC=C)CCCOC3C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-3-(3-methylidenepent-4-enyl)oxirane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | C1CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQGZGGZXMOFHLB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -2.236 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.528 |
| Synonyms | epoxy-myrcene, myrcene epoxide, polymyrcene |
| Esol Class | Soluble |
| Functional Groups | C=CC(=C)C, CC1OC1(C)C |
| Compound Name | Oxirane, 2,2-dimethyl-3-(3-methylene-4-penten-1-yl)- |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4287694 |
| Inchi | InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5,9H,1-2,6-7H2,3-4H3 |
| Smiles | CC1(C(O1)CCC(=C)C=C)C |
| Nring | 1.0 |
| 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 Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090404 - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1377 - 3. Outgoing r'ship
FOUND_INto/from Commiphora Wightii (Plant) Rel Props:Reference:ISBN:9788171360536 - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.775081 - 7. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all