[(1-Butylnonyl)oxy](isopropyl)dimethylsilane
PubChem CID: 6429375
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| Compound Synonyms | Germacren-4-ol, Germacrene-4-ol, CHEBI:176847, RHCTXHCNRLCYBN-IUIKDZDGSA-N, germacra-1(10),5-dien-4alpha-ol, Germacra-1(10),5-dien-4 .alpha.-ol, [(1-Butylnonyl)oxy](isopropyl)dimethylsilane, Q67879904, trans-1,7-dimethyl-4-isopropyl-2(E),7(E)-cyclodecadien-1-ol, (1R,2E,4S,7E)-1,7-dimethyl-4-(propan-2-yl)cyclodeca-2,7-dien-1-ol, trans-1,7-dimethyl-4-isopropyl-2,7-cyclodeca-2(E),7(E)-dien-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=CCC[C@@]C)O)/C=C/[C@@H]CC%10))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CCCCC=CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHCTXHCNRLCYBN-QPDMSNBJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.166 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.096 |
| Synonyms | germacren-4-ol, germacrene-4-ol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C/C=C/C, CO |
| Compound Name | [(1-Butylnonyl)oxy](isopropyl)dimethylsilane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5278064000000002 |
| Inchi | InChI=1S/C15H26O/c1-12(2)14-8-7-13(3)6-5-10-15(4,16)11-9-14/h6,9,11-12,14,16H,5,7-8,10H2,1-4H3/b11-9+,13-6+/t14-,15-/m1/s1 |
| Smiles | C/C/1=C\CC[C@@](/C=C/[C@@H](CC1)C(C)C)(C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Cymbopogon Jwarancusa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698297 - 6. Outgoing r'ship
FOUND_INto/from Cymbopogon Nardus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1144 - 7. Outgoing r'ship
FOUND_INto/from Cymbopogon Schoenanthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698297 - 8. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699720 - 9. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.820674