1-Hexen-3-ol, 3-acetate
PubChem CID: 118262
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| Compound Synonyms | 1-Hexen-3-yl acetate, 35926-04-6, hex-1-en-3-yl acetate, 1-Hexen-3-ol, acetate, 1-Hexen-3-ol, 3-acetate, EINECS 252-794-5, DTXSID60885638, 1-Propylallyl acetate, 1-HEXEN-3-OL ACETATE, cis-hexen-3-ylacetat, SCHEMBL2850328, DTXCID801025003, AKOS006274302, NS00057569 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCOC=O)C)))C=C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 118.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | hex-1-en-3-yl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Inchi Key | XCAHGFCKEWDQJK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1-hexen-3-yl acetate, hex-3-en-1-lyl acetate |
| Esol Class | Very soluble |
| Functional Groups | C=CC, COC(C)=O |
| Compound Name | 1-Hexen-3-ol, 3-acetate |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O2/c1-4-6-8(5-2)10-7(3)9/h5,8H,2,4,6H2,1,3H3 |
| Smiles | CCCC(C=C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698139