(3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexene
PubChem CID: 10607083
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| 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 | C1CCCCC1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=C[C@]C)CCC=C[C@H]6C=C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | BGDQCKOAZKTOFV-NWDGAFQWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | geijerene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, CC=CC |
| Compound Name | (3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexene |
| Exact Mass | 162.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 162.27 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18/c1-5-12(4)9-7-6-8-11(12)10(2)3/h5-6,8,11H,1-2,7,9H2,3-4H3/t11-,12+/m0/s1 |
| Smiles | CC(=C)[C@@H]1C=CCC[C@@]1(C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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