3,4-Octadiene, 7-methyl-
PubChem CID: 142131
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| Compound Synonyms | 3,4-Octadiene, 7-methyl-, 7-methylocta-3,4-diene, 37050-05-8, DTXSID40190555, 7-Methyl-3,4-octadiene, 7-Methyl-3,4-octadiene #, DTXCID80113046, NS00095965 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCC=C=CCCC)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Acyclic allenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Allenes |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOFRIZQMGVLGIN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.188 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.54 |
| Synonyms | 7-methyl 3,4-octadiene |
| Esol Class | Soluble |
| Functional Groups | CC=C=CC |
| Compound Name | 3,4-Octadiene, 7-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 124.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2581074 |
| Inchi | InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h5,7,9H,4,8H2,1-3H3 |
| Smiles | CCC=C=CCC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Reference:https://doi.org/10.22034/ijps.2018.88539.1447 - 2. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all