[(2R)-1-hydroxy-5-methyl-2-prop-1-en-2-ylhex-4-enyl] acetate
PubChem CID: 129819800
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids, Irregular monoterpenoids |
| Deep Smiles | CC=CC[C@@H]COC=O)C)))O))C=C)C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2R)-1-hydroxy-5-methyl-2-prop-1-en-2-ylhex-4-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O3 |
| Inchi Key | FGCJSUJKWRGUHE-JHJMLUEUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | lavandulol acetate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC(C)O, CC=C(C)C |
| Compound Name | [(2R)-1-hydroxy-5-methyl-2-prop-1-en-2-ylhex-4-enyl] acetate |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| 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/C12H20O3/c1-8(2)6-7-11(9(3)4)12(14)15-10(5)13/h6,11-12,14H,3,7H2,1-2,4-5H3/t11-,12?/m1/s1 |
| Smiles | CC(=CC[C@@H](C(O)OC(=O)C)C(=C)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 Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1526123