trans-Cadina-1(6),4-diene
PubChem CID: 10798255
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| Compound Synonyms | trans-Cadina-1(6),4-diene, Cadina-1(6),4-diene, CHEBI:156225, ULTBCADWJVQRCF-QWHCGFSZSA-N, (1R,4S)-4,7-dimethyl-1-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalene |
|---|---|
| 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 | CC=CC=CCC6))[C@@H]C)CC[C@@H]6CC)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 | 304.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4S)-4,7-dimethyl-1-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2=C(CC1)CCCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULTBCADWJVQRCF-QWHCGFSZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.728 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.091 |
| Synonyms | cadina-1(6),4-diene trans, trans cadina 1(6),4-diene, trans-cadina 1 (6),4-diene, trans-cadina-1(6), 4-diene, trans-cadina-1(6),4-diene, trans-cadinα-1(6)4-diene |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(C)=C(C)CC1 |
| Compound Name | trans-Cadina-1(6),4-diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| 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 |
| Esol | -3.5736133999999997 |
| Inchi | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-13H,5-8H2,1-4H3/t12-,13+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](C2=C1CCC(=C2)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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