(3E)-3-Ethylidene-1-cycloheptene
PubChem CID: 5368778
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| Compound Synonyms | SYIBJHROSBOWGC-MBXJOHMKSA-N, (3E)-3-Ethylidene-1-cycloheptene # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC1 |
| Np Classifier Class | Monocyclic monoterpenoids |
| Deep Smiles | C/C=CCCCCC=C7 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | CC1CCCCCC1 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 129.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-ethylidenecycloheptene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14 |
| Scaffold Graph Node Bond Level | C=C1C=CCCCC1 |
| Inchi Key | SYIBJHROSBOWGC-MBXJOHMKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 3-ethylidenecycloheptene |
| Esol Class | Soluble |
| Functional Groups | CC=C/C(C)=C/C |
| Compound Name | (3E)-3-Ethylidene-1-cycloheptene |
| Exact Mass | 122.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 122.21 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H14/c1-2-9-7-5-3-4-6-8-9/h2,5,7H,3-4,6,8H2,1H3/b9-2- |
| Smiles | C/C=C/1\CCCCC=C1 |
| 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 Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.892840