8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene
PubChem CID: 518975
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| Compound Synonyms | Cadina-1(10),6,8-triene, Calamene, 8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene, 1460-96-4, 1406-50-4, 2,5-dimethyl-8-propan-2-yl-1,2,3,4-tetrahydronaphthalene, 8-Isopropyl-2,5-dimethyltetralin, 5,6,7,8-tetrahydrocadalene, DTXSID30930881, LVIDDMJSLAVTSZ-UHFFFAOYSA-N, 8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene #, 2,5-dimethyl-8-(1-methylethyl)-1,2,3,4-tetrahydronaphthalene, 2,5-Dimethyl-8-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CCCCccC6)cccc6C))))CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 206.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethyl-8-propan-2-yl-1,2,3,4-tetrahydronaphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVIDDMJSLAVTSZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -5.877 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.589 |
| Synonyms | cadina-1(10),6,8-triene, calamene |
| Esol Class | Moderately soluble |
| Compound Name | 8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.172 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.172 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 202.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.4997142 |
| Inchi | InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8,10-11H,5,7,9H2,1-4H3 |
| Smiles | CC1CCC2=C(C=CC(=C2C1)C(C)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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