Dauca-5,8-diene
PubChem CID: 6429136
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| Compound Synonyms | Dauca-5,8-diene |
|---|---|
| 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 | C1CCC2CCCC2CC1 |
| Np Classifier Class | Daucane sesquiterpenoids |
| Deep Smiles | CC=CCCC=CC7))CCC5))CC)C))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a,6-dimethyl-1-propan-2-yl-2,3,4,7-tetrahydro-1H-azulene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCC2=CC1 |
| Inchi Key | BHBPAHCSCDYJBF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dauca-5,8-diene |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | Dauca-5,8-diene |
| 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 |
| Inchi | InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h6-7,11,13H,5,8-10H2,1-4H3 |
| Smiles | CC1=CCC2(CCC(C2=CC1)C(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Calcarata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751058 - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<268::aid-ffj823>3.0.co;2-z - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699152 - 4. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884772