(S,E)-2,5-Dimethyl-4-vinylhexa-2,5-dien-1-yl acetate
PubChem CID: 91710264
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MYZPBDIATBBLPX-PMDBQALLSA-N, (S,E)-2,5-Dimethyl-4-vinylhexa-2,5-dien-1-yl acetate, 2,5-Hexadien-1-ol, 2,5-dimethyl-4-vinyl-, acetate, (S)-(E)-, 2,5-Hexadien-1-ol, 4-ethenyl-2,5-dimethyl-, acetate, (2E,4S)-, 2,5-Hexadien-1-ol, 4-ethenyl-2,5-dimethyl-, acetate, [S-(E)]-, 2,5-Hexadien-1-ol, 4-ethenyl-2,5-dimethyl-, 1-acetate, (2E,4S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=C[C@H]C=C)C))/C=C/COC=O)C))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O2 |
| Inchi Key | MYZPBDIATBBLPX-PMDBQALLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | lyratol acetate, lyratyl acetate |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C, C=C(C)C, C=CC, COC(C)=O |
| Compound Name | (S,E)-2,5-Dimethyl-4-vinylhexa-2,5-dien-1-yl acetate |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+/t12-/m0/s1 |
| Smiles | CC(=C)[C@@H](C=C)/C=C(\C)/COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cyathocline Purpurea (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1712