Elema-1,11-dien-15-al
PubChem CID: 91747151
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| Compound Synonyms | Elema-1,11-dien-15-al, DFDSCTULEHLJOC-JALIKCBVSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | O=CC[C@@H]C[C@@H]CC[C@@]6C)C=C)))))C=C)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1S,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]propanal |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | DFDSCTULEHLJOC-JALIKCBVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | elema-1,11-dien-15-al |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, CC=O |
| Compound Name | Elema-1,11-dien-15-al |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-6-15(5)8-7-13(11(2)3)9-14(15)12(4)10-16/h6,10,12-14H,1-2,7-9H2,3-5H3/t12?,13-,14+,15-/m1/s1 |
| Smiles | CC(C=O)[C@@H]1C[C@@H](CC[C@@]1(C)C=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 Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128