trans-alpha-Necrodyl acetate
PubChem CID: 91748887
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| Compound Synonyms | trans-.alpha.-Necrodyl acetate, LZTCNNXHQNNINB-GXSJLCMTSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | CC=O)OC[C@H]C=C[C@@H]C5C)C))C))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,4S)-3,4,5,5-tetramethylcyclopent-2-en-1-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C1=CCCC1 |
| Inchi Key | LZTCNNXHQNNINB-GXSJLCMTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | trans-a-necrodyl acetate |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, COC(C)=O |
| Compound Name | trans-alpha-Necrodyl acetate |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| 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/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1 |
| Smiles | C[C@H]1C(=C[C@@H](C1(C)C)COC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700184