Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl-
PubChem CID: 567757
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| Compound Synonyms | 823204-45-1, Verbenyl, ethyl ether, Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl-, SCHEMBL16634291, DTXSID60340818, LQQWUEVOGQWTBB-UHFFFAOYSA-N, NS00113904 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | CCOCC=CC)CCC6C4C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-ethoxy-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | LQQWUEVOGQWTBB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | verbenyl ethyl ether |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Bicyclo[3.1.1]hept-2-ene, 4-ethoxy-2,6,6-trimethyl- |
| Exact Mass | 180.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 180.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O/c1-5-13-11-6-8(2)9-7-10(11)12(9,3)4/h6,9-11H,5,7H2,1-4H3 |
| Smiles | CCOC1C=C(C2CC1C2(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 Pinus Merkusii (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1609