3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
PubChem CID: 590780
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| Compound Synonyms | 869682-25-7, 3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene, AGN-PC-036ENL, DTXSID50343595 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Deep Smiles | CC=CCCCC5C)CCCC6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | CC1CCC2CCCCC12 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 202.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC12 |
| Inchi Key | PLNRDADPGQMIIQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1h-indene, 1-ethylideneoctahydro-7a-methyl |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | 3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene |
| Exact Mass | 164.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 164.29 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20/c1-3-10-7-8-11-6-4-5-9-12(10,11)2/h3,11H,4-9H2,1-2H3 |
| Smiles | CC=C1CCC2C1(CCCC2)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.892840